9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

C20H17ClN4S — CID 159213561

IUPAC9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESClc1cccc2sc3c(NC4CCCC4)nc(-c4ccncc4)nc3c12
InChIInChI=1S/C20H17ClN4S/c21-14-6-3-7-15-16(14)17-18(26-15)20(23-13-4-1-2-5-13)25-19(24-17)12-8-10-22-11-9-12/h3,6-11,13H,1-2,4-5H2,(H,23,24,25)
InChIKeyKQUIOLFFIKIUGJ-UHFFFAOYSA-N
MW380.90 g/mol
LogP5.91
Rot. Bonds3

About 9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine

9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (PubChem CID 159213561) has the molecular formula C20H17ClN4S and a molecular weight of 380.90 g/mol. Its IUPAC name is 9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound Name9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
PubChem CID159213561
Molecular FormulaC20H17ClN4S
Molecular Weight380.90 g/mol
Exact Mass380.09
IUPAC Name9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine
SMILESClc1cccc2sc3c(NC4CCCC4)nc(-c4ccncc4)nc3c12
InChIInChI=1S/C20H17ClN4S/c21-14-6-3-7-15-16(14)17-18(26-15)20(23-13-4-1-2-5-13)25-19(24-17)12-8-10-22-11-9-12/h3,6-11,13H,1-2,4-5H2,(H,23,24,25)
InChIKeyKQUIOLFFIKIUGJ-UHFFFAOYSA-N
XLogP5.91
TPSA50.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.90
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The IUPAC name of 9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine (CID 159213561) is 9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for 9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The canonical SMILES for 9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is Clc1cccc2sc3c(NC4CCCC4)nc(-c4ccncc4)nc3c12.
What is the InChIKey of 9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
The InChIKey is KQUIOLFFIKIUGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4S/c21-14-6-3-7-15-16(14)17-18(26-15)20(23-13-4-1-2-5-13)25-19(24-17)12-8-10-22-11-9-12/h3,6-11,13H,1-2,4-5H2,(H,23,24,25).
What are the key properties of 9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine?
9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine has a molecular weight of 380.90 g/mol, XLogP of 5.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-cyclopentyl-2-pyridin-4-yl-[1]benzothiolo[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 159213561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).