2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride

C23H31ClN10 — CID 45375902

IUPAC2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride
SMILESCC(C)n1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(NC3CCC(N)CC3)nc21.Cl
InChIInChI=1S/C23H30N10.ClH/c1-15(2)32-14-27-20-21(26-13-16-4-9-19(25-12-16)33-11-3-10-28-33)30-23(31-22(20)32)29-18-7-5-17(24)6-8-18;/h3-4,9-12,14-15,17-18H,5-8,13,24H2,1-2H3,(H2,26,29,30,31);1H
InChIKeyODFCLIIOWNPQLL-UHFFFAOYSA-N
MW483.02 g/mol
LogP3.70
Rot. Bonds7

About 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride

2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride (PubChem CID 45375902) has the molecular formula C23H31ClN10 and a molecular weight of 483.02 g/mol. Its IUPAC name is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride.

Molecular Properties

Compound Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride
PubChem CID45375902
Molecular FormulaC23H31ClN10
Molecular Weight483.02 g/mol
Exact Mass482.24
IUPAC Name2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride
SMILESCC(C)n1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(NC3CCC(N)CC3)nc21.Cl
InChIInChI=1S/C23H30N10.ClH/c1-15(2)32-14-27-20-21(26-13-16-4-9-19(25-12-16)33-11-3-10-28-33)30-23(31-22(20)32)29-18-7-5-17(24)6-8-18;/h3-4,9-12,14-15,17-18H,5-8,13,24H2,1-2H3,(H2,26,29,30,31);1H
InChIKeyODFCLIIOWNPQLL-UHFFFAOYSA-N
XLogP3.70
TPSA124.39 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.02
LogP ≤ 53.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride?
The IUPAC name of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride (CID 45375902) is 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride.
What is the SMILES notation for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride?
The canonical SMILES for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride is CC(C)n1cnc2c(NCc3ccc(-n4cccn4)nc3)nc(NC3CCC(N)CC3)nc21.Cl.
What is the InChIKey of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride?
The InChIKey is ODFCLIIOWNPQLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N10.ClH/c1-15(2)32-14-27-20-21(26-13-16-4-9-19(25-12-16)33-11-3-10-28-33)30-23(31-22(20)32)29-18-7-5-17(24)6-8-18;/h3-4,9-12,14-15,17-18H,5-8,13,24H2,1-2H3,(H2,26,29,30,31);1H.
What are the key properties of 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride?
2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride has a molecular weight of 483.02 g/mol, XLogP of 3.70, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-pyrazol-1-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride is sourced from PubChem (CID 45375902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).