2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine

C29H34FN7 — CID 154065177

IUPAC2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine
SMILESNC1CCCCC1Nc1nc(NCc2ccc(-c3cccc(F)c3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C29H34FN7/c30-22-7-5-6-21(16-22)20-14-12-19(13-15-20)17-32-27-26-28(37(18-33-26)23-8-1-2-9-23)36-29(35-27)34-25-11-4-3-10-24(25)31/h5-7,12-16,18,23-25H,1-4,8-11,17,31H2,(H2,32,34,35,36)
InChIKeyAKVBEHVOBUOKJK-UHFFFAOYSA-N
MW499.64 g/mol
LogP6.04
Rot. Bonds7

About 2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine

2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine (PubChem CID 154065177) has the molecular formula C29H34FN7 and a molecular weight of 499.64 g/mol. Its IUPAC name is 2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine
PubChem CID154065177
Molecular FormulaC29H34FN7
Molecular Weight499.64 g/mol
Exact Mass499.29
IUPAC Name2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine
SMILESNC1CCCCC1Nc1nc(NCc2ccc(-c3cccc(F)c3)cc2)c2ncn(C3CCCC3)c2n1
InChIInChI=1S/C29H34FN7/c30-22-7-5-6-21(16-22)20-14-12-19(13-15-20)17-32-27-26-28(37(18-33-26)23-8-1-2-9-23)36-29(35-27)34-25-11-4-3-10-24(25)31/h5-7,12-16,18,23-25H,1-4,8-11,17,31H2,(H2,32,34,35,36)
InChIKeyAKVBEHVOBUOKJK-UHFFFAOYSA-N
XLogP6.04
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.64
LogP ≤ 56.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine (CID 154065177) is 2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine is NC1CCCCC1Nc1nc(NCc2ccc(-c3cccc(F)c3)cc2)c2ncn(C3CCCC3)c2n1.
What is the InChIKey of 2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine?
The InChIKey is AKVBEHVOBUOKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7/c30-22-7-5-6-21(16-22)20-14-12-19(13-15-20)17-32-27-26-28(37(18-33-26)23-8-1-2-9-23)36-29(35-27)34-25-11-4-3-10-24(25)31/h5-7,12-16,18,23-25H,1-4,8-11,17,31H2,(H2,32,34,35,36).
What are the key properties of 2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine?
2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine has a molecular weight of 499.64 g/mol, XLogP of 6.04, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(2-aminocyclohexyl)-9-cyclopentyl-6-N-[[4-(3-fluorophenyl)phenyl]methyl]purine-2,6-diamine is sourced from PubChem (CID 154065177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).