2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride

C24H32ClN9 — CID 45483808

IUPAC2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride
SMILESCC(C)n1cnc2c(NCc3ccc(-n4cccn4)cc3)nc(NC3CCC(N)CC3)nc21.Cl
InChIInChI=1S/C24H31N9.ClH/c1-16(2)32-15-27-21-22(26-14-17-4-10-20(11-5-17)33-13-3-12-28-33)30-24(31-23(21)32)29-19-8-6-18(25)7-9-19;/h3-5,10-13,15-16,18-19H,6-9,14,25H2,1-2H3,(H2,26,29,30,31);1H
InChIKeyCOJBJBRNLJAOHJ-UHFFFAOYSA-N
MW482.04 g/mol
LogP4.31
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride

2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride (PubChem CID 45483808) has the molecular formula C24H32ClN9 and a molecular weight of 482.04 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride
PubChem CID45483808
Molecular FormulaC24H32ClN9
Molecular Weight482.04 g/mol
Exact Mass481.25
IUPAC Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride
SMILESCC(C)n1cnc2c(NCc3ccc(-n4cccn4)cc3)nc(NC3CCC(N)CC3)nc21.Cl
InChIInChI=1S/C24H31N9.ClH/c1-16(2)32-15-27-21-22(26-14-17-4-10-20(11-5-17)33-13-3-12-28-33)30-24(31-23(21)32)29-19-8-6-18(25)7-9-19;/h3-5,10-13,15-16,18-19H,6-9,14,25H2,1-2H3,(H2,26,29,30,31);1H
InChIKeyCOJBJBRNLJAOHJ-UHFFFAOYSA-N
XLogP4.31
TPSA111.50 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.04
LogP ≤ 54.31
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-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride (CID 45483808) is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride is CC(C)n1cnc2c(NCc3ccc(-n4cccn4)cc3)nc(NC3CCC(N)CC3)nc21.Cl.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride?
The InChIKey is COJBJBRNLJAOHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N9.ClH/c1-16(2)32-15-27-21-22(26-14-17-4-10-20(11-5-17)33-13-3-12-28-33)30-24(31-23(21)32)29-19-8-6-18(25)7-9-19;/h3-5,10-13,15-16,18-19H,6-9,14,25H2,1-2H3,(H2,26,29,30,31);1H.
What are the key properties of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride?
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride has a molecular weight of 482.04 g/mol, XLogP of 4.31, 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-propan-2-yl-6-N-[(4-pyrazol-1-ylphenyl)methyl]purine-2,6-diamine;hydrochloride is sourced from PubChem (CID 45483808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).