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

C26H33N9 — CID 71817646

IUPAC2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C26H33N9/c27-19-8-10-20(11-9-19)31-26-32-24(23-25(33-26)34(17-29-23)21-4-1-2-5-21)28-16-18-6-12-22(13-7-18)35-15-3-14-30-35/h3,6-7,12-15,17,19-21H,1-2,4-5,8-11,16,27H2,(H2,28,31,32,33)
InChIKeyGGQBPDVGMBFDRL-UHFFFAOYSA-N
MW471.61 g/mol
LogP4.42
Rot. Bonds7

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

2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine (PubChem CID 71817646) has the molecular formula C26H33N9 and a molecular weight of 471.61 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine
PubChem CID71817646
Molecular FormulaC26H33N9
Molecular Weight471.61 g/mol
Exact Mass471.29
IUPAC Name2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine
SMILESNC1CCC(Nc2nc(NCc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1
InChIInChI=1S/C26H33N9/c27-19-8-10-20(11-9-19)31-26-32-24(23-25(33-26)34(17-29-23)21-4-1-2-5-21)28-16-18-6-12-22(13-7-18)35-15-3-14-30-35/h3,6-7,12-15,17,19-21H,1-2,4-5,8-11,16,27H2,(H2,28,31,32,33)
InChIKeyGGQBPDVGMBFDRL-UHFFFAOYSA-N
XLogP4.42
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.61
LogP ≤ 54.42
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)methyl]purine-2,6-diamine?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine (CID 71817646) is 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine is NC1CCC(Nc2nc(NCc3ccc(-n4cccn4)cc3)c3ncn(C4CCCC4)c3n2)CC1.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine?
The InChIKey is GGQBPDVGMBFDRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33N9/c27-19-8-10-20(11-9-19)31-26-32-24(23-25(33-26)34(17-29-23)21-4-1-2-5-21)28-16-18-6-12-22(13-7-18)35-15-3-14-30-35/h3,6-7,12-15,17,19-21H,1-2,4-5,8-11,16,27H2,(H2,28,31,32,33).
What are the key properties of 2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine?
2-N-(4-aminocyclohexyl)-9-cyclopentyl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine has a molecular weight of 471.61 g/mol, XLogP of 4.42, 7 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)methyl]purine-2,6-diamine is sourced from PubChem (CID 71817646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).