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CAS 1207175-28-7 tert-butyl 2-amino-4-chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate molecular structure lightbox
CAS RN: 1207175-28-7

tert-butyl 2-amino-4-chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate

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Batch No.PackageAvailabilityWarehouseInquiry
Batchno.20250410 100mg / 250mg Confirm by inquiry Shanghai Inquiry
  • Product code: starshine_CAS1207175-28-7
  • Purity/Analytical Methods: >99.0%
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1207175-28-7 / tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate

tert-butyl 2-amino-4-chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate | tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate | tert-Butyl 2-amino-4-chloro-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate

Standard CAS: 1207175-28-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1207175-28-7
Multi CAS
No
Molecular Formula
C11H15ClN4O2
Molecular Weight
270.710000
Exact Mass
270.088353
SMILES
CC(C)(C)OC(=O)N1CC2=C(C1)N=C(N=C2Cl)N
InChI
InChI=1S/C11H15ClN4O2/c1-11(2,3)18-10(17)16-4-6-7(5-16)14-9(13)15-8(6)12/h4-5H2,1-3H3,(H2,13,14,15)
InChIKey
GTCQQMZPEMELPZ-UHFFFAOYSA-N
Synonyms
tert-butyl 2-amino-4-chloro-5H-pyrrolo[3,4-d]pyrimidine-6(7H)-carboxylate tert-butyl 2-amino-4-chloro-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxylate tert-Butyl 2-amino-4-chloro-5,7-dihydro-6H-pyrrolo[3,4-d]pyrimidine-6-carboxylate DTXSID40676980 DB-012528

Computed Properties

Structural Parameters

Heavy atom count
18
Aromatic heavy atom count
6
Fraction Csp3
0.55
Rotatable bonds
2
H-bond acceptors
5
H-bond donors
1
Molar refractivity
66.94
TPSA
81.34

LogP / Solubility

WLOGP
1.96
MLOGP
1.74
XLogP3
1.1
Consensus LogP
1.6
Log S (ESOL)
-3
Class (ESOL)
Poorly soluble
Log S (Ali)
-3.2
Class (Ali)
Poorly soluble
Log S (SILICOS-IT)
-3.05
Class (SILICOS-IT)
Poorly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
No
CYP2C19 inhibitor
No
CYP2C9 inhibitor
No
CYP2D6 inhibitor
Yes
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.98

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Leadlikeness
Yes
Synthetic Accessibility
1.5

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