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CAS 1392804-15-7 5-BroMo-7-[trans-4-(tert-butyldiMethylsilanyloxy)cyclohexyl]-2-chloro-7H-pyrrolo[2,3-d]pyriMidine molecular structure lightbox
CAS RN: 1392804-15-7

5-BroMo-7-[trans-4-(tert-butyldiMethylsilanyloxy)cyclohexyl]-2-chloro-7H-pyrrolo[2,3-d]pyriMidine

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20251119 5g Out of stock 15 business days Inquiry
  • Product code: starshine_CAS1392804-15-7
  • Purity/Analytical Methods: >99.0%
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1392804-15-7 / [4-(5-bromo-2-chloropyrrolo[2,3-d]pyrimidin-7-yl)cyclohexyl]oxy-tert-butyl-dimethylsilane

Standard CAS: 1392804-15-7 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
1392804-15-7
Multi CAS
No
Molecular Formula
C18H27BrClN3OSi
Molecular Weight
444.900000
Exact Mass
443.079530
SMILES
CC(C)(C)[Si](C)(C)OC1CCC(CC1)N2C=C(C3=CN=C(N=C32)Cl)Br
InChI
InChI=1S/C18H27BrClN3OSi/c1-18(2,3)25(4,5)24-13-8-6-12(7-9-13)23-11-15(19)14-10-21-17(20)22-16(14)23/h10-13H,6-9H2,1-5H3
InChIKey
OSQDMXXINHBHBJ-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
25
Aromatic heavy atom count
9
Fraction Csp3
0.67
Rotatable bonds
3
H-bond acceptors
4
Molar refractivity
109.81
TPSA
39.94

LogP / Solubility

WLOGP
6.35
MLOGP
5.62
XLogP3
6.35
Consensus LogP
6.11
Log S (ESOL)
-6.67
Class (ESOL)
Insoluble
Log S (Ali)
-7.79
Class (Ali)
Insoluble
Log S (SILICOS-IT)
-8.18
Class (SILICOS-IT)
Insoluble

ADME

GI absorption
Low
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
Yes
Log Kp (skin permeation)
-0.92

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
No
Muegge
No
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
2.5

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