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CAS 213745-17-6 4-CHLORO-7-CYCLOPENTYL-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDINE molecular structure lightbox
CAS RN: 213745-17-6

4-CHLORO-7-CYCLOPENTYL-5-IODO-7H-PYRROLO[2,3-D]PYRIMIDINE

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1 package records0 with current stock1 grade group
Batch No.PackageAvailabilityLead TimeInquiry
Batchno.20260115 250mg / 1g / 5g / 10g Out of stock 5-7 business days Inquiry
  • Product code: starshine_CAS213745-17-6
  • Purity/Analytical Methods: >99.0%
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213745-17-6 / 4-chloro-7-cyclopentyl-5-iodopyrrolo[2,3-d]pyrimidine

Standard CAS: 213745-17-6 Multi CAS: No
Basic Information Computed Properties

Basic Information

CAS
213745-17-6
Multi CAS
No
Molecular Formula
C11H11ClIN3
Molecular Weight
347.580000
Exact Mass
346.968620
SMILES
C1CCC(C1)N2C=C(C3=C2N=CN=C3Cl)I
InChI
InChI=1S/C11H11ClIN3/c12-10-9-8(13)5-16(7-3-1-2-4-7)11(9)15-6-14-10/h5-7H,1-4H2
InChIKey
SZBOWPMFRHBAES-UHFFFAOYSA-N

Computed Properties

Structural Parameters

Heavy atom count
16
Aromatic heavy atom count
9
Fraction Csp3
0.45
Rotatable bonds
1
H-bond acceptors
3
Molar refractivity
72.76
TPSA
30.71

LogP / Solubility

WLOGP
3.8
MLOGP
3.37
XLogP3
3.4
Consensus LogP
3.52
Log S (ESOL)
-4.74
Class (ESOL)
Slightly soluble
Log S (Ali)
-5.16
Class (Ali)
Slightly soluble
Log S (SILICOS-IT)
-5.2
Class (SILICOS-IT)
Slightly soluble

ADME

GI absorption
High
BBB permeant
No
P-gp substrate
No
CYP1A2 inhibitor
Yes
CYP2C19 inhibitor
Yes
CYP2C9 inhibitor
Yes
CYP2D6 inhibitor
No
CYP3A4 inhibitor
No
Log Kp (skin permeation)
-2.14

Drug-likeness / Medicinal Chemistry

Lipinski
Yes
Ghose
No
Veber
Yes
Egan
Yes
Muegge
Yes
Bioavailability score
0.55
Brenk alerts
1
Leadlikeness
No
Synthetic Accessibility
1.5

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