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CAS 1198300-79-6 Cerdulatinib molecular structure lightbox
CAS RN: 1198300-79-6

Cerdulatinib

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  • Product code: starshine_CAS1198300-79-6
  • Purity/Analytical Methods: >99.0%
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1198300-79-6 / 4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

Cerdulatinib | D1LXQ45S1O | 4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide

Standard CAS: 1198300-79-6 Multi CAS: Yes
Basic Information Computed Properties

Basic Information

CAS
1198300-79-6
Multi CAS
Yes
Molecular Formula
C20H27N7O3S
Molecular Weight
445.500000
Exact Mass
445.189609
SMILES
CCS(=O)(=O)N1CCN(CC1)C2=CC=C(C=C2)NC3=NC=C(C(=N3)NC4CC4)C(=O)N
InChI
InChI=1S/C20H27N7O3S/c1-2-31(29,30)27-11-9-26(10-12-27)16-7-5-15(6-8-16)24-20-22-13-17(18(21)28)19(25-20)23-14-3-4-14/h5-8,13-14H,2-4,9-12H2,1H3,(H2,21,28)(H2,22,23,24,25)
InChIKey
BGLPECHZZQDNCD-UHFFFAOYSA-N
Synonyms
Cerdulatinib D1LXQ45S1O 4-(cyclopropylamino)-2-[4-(4-ethylsulfonylpiperazin-1-yl)anilino]pyrimidine-5-carboxamide PRT-062070 RVT-502

Computed Properties

Structural Parameters

Heavy atom count
31
Aromatic heavy atom count
12
Fraction Csp3
0.45
Rotatable bonds
8
H-bond acceptors
8
H-bond donors
3
Molar refractivity
120.17
TPSA
133.55

LogP / Solubility

WLOGP
1.37
MLOGP
1.23
XLogP3
1.9
Consensus LogP
1.5
Log S (ESOL)
-3.22
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.2
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.65
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
Yes
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-4.47

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
No
Muegge
Yes
Bioavailability score
0.55
PAINS alerts
1
Leadlikeness
No
Synthetic Accessibility
3

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