2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine

C25H31N9 — CID 155516997

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C25H31N9/c26-17-6-8-19(9-7-17)30-25-31-23(22-24(32-25)33(16-27-22)20-4-1-2-5-20)29-18-10-12-21(13-11-18)34-15-3-14-28-34/h3,10-17,19-20H,1-2,4-9,26H2,(H2,29,30,31,32)
InChIKeyZSRRMXMNFXYKAL-UHFFFAOYSA-N
MW457.59 g/mol
LogP4.55
Rot. Bonds6

About 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine (PubChem CID 155516997) has the molecular formula C25H31N9 and a molecular weight of 457.59 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine
PubChem CID155516997
Molecular FormulaC25H31N9
Molecular Weight457.59 g/mol
Exact Mass457.27
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine
SMILESNC1CCC(Nc2nc(Nc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C25H31N9/c26-17-6-8-19(9-7-17)30-25-31-23(22-24(32-25)33(16-27-22)20-4-1-2-5-20)29-18-10-12-21(13-11-18)34-15-3-14-28-34/h3,10-17,19-20H,1-2,4-9,26H2,(H2,29,30,31,32)
InChIKeyZSRRMXMNFXYKAL-UHFFFAOYSA-N
XLogP4.55
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.59
LogP ≤ 54.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine (CID 155516997) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine is NC1CCC(Nc2nc(Nc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine?
The InChIKey is ZSRRMXMNFXYKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N9/c26-17-6-8-19(9-7-17)30-25-31-23(22-24(32-25)33(16-27-22)20-4-1-2-5-20)29-18-10-12-21(13-11-18)34-15-3-14-28-34/h3,10-17,19-20H,1-2,4-9,26H2,(H2,29,30,31,32).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine has a molecular weight of 457.59 g/mol, XLogP of 4.55, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-(4-pyrazol-1-ylphenyl)purine-2,6-diamine is sourced from PubChem (CID 155516997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).