cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine

C18H18N8 — CID 86279044

IUPACcis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C18H18N8/c19-12-3-4-13(9-12)22-18-21-10-16-17(23-18)26(25-24-16)14-5-6-15-11(8-14)2-1-7-20-15/h1-2,5-8,10,12-13H,3-4,9,19H2,(H,21,22,23)/t12-,13+/m0/s1
InChIKeyYNMCKTYWLZCBHU-QWHCGFSZSA-N
MW346.40 g/mol
LogP2.05
Rot. Bonds3

About cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine

cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine (PubChem CID 86279044) has the molecular formula C18H18N8 and a molecular weight of 346.40 g/mol. Its IUPAC name is cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine.

Molecular Properties

Compound Namecis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine
PubChem CID86279044
Molecular FormulaC18H18N8
Molecular Weight346.40 g/mol
Exact Mass346.17
IUPAC Namecis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine
SMILESN[C@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C18H18N8/c19-12-3-4-13(9-12)22-18-21-10-16-17(23-18)26(25-24-16)14-5-6-15-11(8-14)2-1-7-20-15/h1-2,5-8,10,12-13H,3-4,9,19H2,(H,21,22,23)/t12-,13+/m0/s1
InChIKeyYNMCKTYWLZCBHU-QWHCGFSZSA-N
XLogP2.05
TPSA107.43 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 52.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine?
The IUPAC name of cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine (CID 86279044) is cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine.
What is the SMILES notation for cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine?
The canonical SMILES for cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine is N[C@H]1CC[C@@H](Nc2ncc3nnn(-c4ccc5ncccc5c4)c3n2)C1.
What is the InChIKey of cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine?
The InChIKey is YNMCKTYWLZCBHU-QWHCGFSZSA-N. The full InChI is InChI=1S/C18H18N8/c19-12-3-4-13(9-12)22-18-21-10-16-17(23-18)26(25-24-16)14-5-6-15-11(8-14)2-1-7-20-15/h1-2,5-8,10,12-13H,3-4,9,19H2,(H,21,22,23)/t12-,13+/m0/s1.
What are the key properties of cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine?
cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine has a molecular weight of 346.40 g/mol, XLogP of 2.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1S,3R)-3-N-(3-quinolin-6-yltriazolo[4,5-d]pyrimidin-5-yl)cyclopentane-1,3-diamine is sourced from PubChem (CID 86279044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).