[email protected]
CAS 2920037-87-0 (S)-3-Cyclopentyl-3-(4-(7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile (2S,3S)-2,3-bis(benzoyloxy)succinate molecular structure lightbox
CAS RN: 2920037-87-0

(S)-3-Cyclopentyl-3-(4-(7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile (2S,3S)-2,3-bis(benzoyloxy)succinate

Product Availability

Choose a grade to view its available package options.

1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251118 50mg / 100mg / 250mg Out of stock 8-10 business days Inquiry
GET A QUOTE

2920037-87-0 / (3S)-3-cyclopentyl-3-[4-[7-(2-trimethylsilylethoxymethyl)pyrrolo[2,3-d]pyrimidin-4-yl]pyrazol-1-yl]propanenitrile;(2S,3S)-2,3-dibenzoyloxybutanedioic acid

(S)-3-Cyclopentyl-3-(4-(7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile (2S,3S)-2,3-bis(benzoyloxy)succinate | 29S5DZD98E | AS-90755

Standard CAS: 2920037-87-0 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
2920037-87-0
Multi CAS
No
Molecular Formula
C41H46N6O9Si
Molecular Weight
794.900000
Exact Mass
794.309554
SMILES
C[Si](C)(C)CCOCN1C=CC2=C(N=CN=C21)C3=CN(N=C3)C(CC#N)C4CCCC4.C1=CC=C(C=C1)C(=O)OC(C(C(=O)O)OC(=O)C2=CC=CC=C2)C(=O)O
InChI
InChI=1S/C23H32N6OSi.C18H14O8/c1-31(2,3)13-12-30-17-28-11-9-20-22(25-16-26-23(20)28)19-14-27-29(15-19)21(8-10-24)18-6-4-5-7-18;19-15(20)13(25-17(23)11-7-3-1-4-8-11)14(16(21)22)26-18(24)12-9-5-2-6-10-12/h9,11,14-16,18,21H,4-8,12-13,17H2,1-3H3;1-10,13-14H,(H,19,20)(H,21,22)/t21-;13-,14-/m00/s1
InChIKey
QSAALLKTEBWYGD-QABJBTHJSA-N
Synonyms
(S)-3-Cyclopentyl-3-(4-(7-((2-(trimethylsilyl)ethoxy)methyl)-7H-pyrrolo[2,3-d]pyrimidin-4-yl)-1H-pyrazol-1-yl)propanenitrile (2S,3S)-2,3-bis(benzoyloxy)succinate 29S5DZD98E AS-90755 G70449 Ruxolitinib Impurity 218 (+)-Dibenzoyltartaric Acid Salt

Computed Properties

Structural Parameters

Heavy atom count
57
Aromatic heavy atom count
26
Fraction Csp3
0.37
Rotatable bonds
16
H-bond acceptors
13
H-bond donors
2
Molar refractivity
210.64
TPSA
208.75

LogP / Solubility

WLOGP
6.86
MLOGP
6.11
XLogP3
6.86
Consensus LogP
6.61
Log S (ESOL)
-8.37
Class (ESOL)
Insoluble
Log S (Ali)
-11.03
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-12.44
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-2.7

Drug-likeness / Medicinal Chemistry

Lipinski
No
Ghose
No
Veber
No
Egan
No
Muegge
No
Bioavailability score
0.17
PAINS alerts
1
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
7

Customers Also Viewed

Get In Touch

Contact Us