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CAS 1227958-31-7 tert-butyl 4-chloro-2-Morpholino-7H-pyrrolo[2,3-d]pyriMidine-7-carboxylate molecular structure lightbox
CAS RN: 1227958-31-7

tert-butyl 4-chloro-2-Morpholino-7H-pyrrolo[2,3-d]pyriMidine-7-carboxylate

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1 package records1 with current stock1 grade group
Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250129 250mg / 1g Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1227958-31-7
  • Purity/Analytical Methods: >99.0%
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1227958-31-7 / tert-butyl 4-chloro-2-morpholin-4-ylpyrrolo[2,3-d]pyrimidine-7-carboxylate

Standard CAS: 1227958-31-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1227958-31-7
Multi CAS
No
Molecular Formula
C15H19ClN4O3
Molecular Weight
338.790000
Exact Mass
338.114568
SMILES
CC(C)(C)OC(=O)N1C=CC2=C1N=C(N=C2Cl)N3CCOCC3
InChI
InChI=1S/C15H19ClN4O3/c1-15(2,3)23-14(21)20-5-4-10-11(16)17-13(18-12(10)20)19-6-8-22-9-7-19/h4-5H,6-9H2,1-3H3
InChIKey
WXGLJIHPWSSLLQ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
23
Aromatic heavy atom count
9
Fraction Csp3
0.53
Rotatable bonds
1
H-bond acceptors
7
Molar refractivity
87.2
TPSA
69.48

LogP / Solubility

WLOGP
2.7
MLOGP
2.4
XLogP3
2.9
Consensus LogP
2.67
Log S (ESOL)
-3.87
Class (ESOL)
Poorly soluble
Log S (Ali)
-4.29
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-4.23
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
Yes
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.87

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
Yes
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
2.5

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