bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine

C17H17N3 — CID 87270736

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine
SMILESC#Cc1ccnc(NC2CCCC2)n1.c1cc2cc-2c1
InChIInChI=1S/C11H13N3.C6H4/c1-2-9-7-8-12-11(13-9)14-10-5-3-4-6-10;1-2-5-4-6(5)3-1/h1,7-8,10H,3-6H2,(H,12,13,14);1-4H
InChIKeyKKMBAICDYRJSCZ-UHFFFAOYSA-N
MW263.34 g/mol
LogP3.48
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine

bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine (PubChem CID 87270736) has the molecular formula C17H17N3 and a molecular weight of 263.34 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine
PubChem CID87270736
Molecular FormulaC17H17N3
Molecular Weight263.34 g/mol
Exact Mass263.14
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine
SMILESC#Cc1ccnc(NC2CCCC2)n1.c1cc2cc-2c1
InChIInChI=1S/C11H13N3.C6H4/c1-2-9-7-8-12-11(13-9)14-10-5-3-4-6-10;1-2-5-4-6(5)3-1/h1,7-8,10H,3-6H2,(H,12,13,14);1-4H
InChIKeyKKMBAICDYRJSCZ-UHFFFAOYSA-N
XLogP3.48
TPSA37.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine with MolForge

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Related Compounds

2-N,4-N-dicyclopentylpyrimidine-2,4-diamine
CID 112884114
4-ethynyl-N-methylpyrimidin-2-amine
CID 89485713
4-chloro-N-cyclohexylpyrimidin-2-amine
CID 87190061
2-(oxan-3-ylamino)pyrimidine-4-carbonitrile
CID 107544503
2-[(4-methylcyclohexyl)amino]pyrimidine-4-carbonitrile
CID 107543494
N-cyclopentyl-4-pyridin-2-ylpyrimidin-2-amine
CID 14347203
N-[[3-[2-(cyclohexylamino)pyrimidin-4-yl]phenyl]methyl]cyclopropanecarboxamide
CID 90710188
N-cyclobutylpyrimidin-2-amine
CID 45080152
6-chloro-2-N-cyclopentyl-4-N-(3-phenylphenyl)-1,3,5-triazine-2,4-diamine
CID 44627294
2-[(3-methylcyclohexyl)amino]pyrimidine-4-carbonitrile
CID 107543643
N-cyclohexyl-2-(cyclohexylamino)pyrimidine-4-carboxamide
CID 109298589
N-cycloheptyl-2-(cycloheptylamino)pyrimidine-4-carboxamide
CID 109311427

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine (CID 87270736) is bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine is C#Cc1ccnc(NC2CCCC2)n1.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine?
The InChIKey is KKMBAICDYRJSCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3.C6H4/c1-2-9-7-8-12-11(13-9)14-10-5-3-4-6-10;1-2-5-4-6(5)3-1/h1,7-8,10H,3-6H2,(H,12,13,14);1-4H.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine?
bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine has a molecular weight of 263.34 g/mol, XLogP of 3.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;N-cyclopentyl-4-ethynylpyrimidin-2-amine is sourced from PubChem (CID 87270736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).