1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

C31H39N7 — CID 144944070

IUPAC1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESc1ccc(CCCNc2ncc3c(-c4ccc(N5CCNCC5)cc4)nn(CC4CCCCC4)c3n2)cc1
InChIInChI=1S/C31H39N7/c1-3-8-24(9-4-1)12-7-17-33-31-34-22-28-29(26-13-15-27(16-14-26)37-20-18-32-19-21-37)36-38(30(28)35-31)23-25-10-5-2-6-11-25/h1,3-4,8-9,13-16,22,25,32H,2,5-7,10-12,17-21,23H2,(H,33,34,35)
InChIKeyOBSXBVQZJAWTEZ-UHFFFAOYSA-N
MW509.70 g/mol
LogP5.53
Rot. Bonds9

About 1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine

1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (PubChem CID 144944070) has the molecular formula C31H39N7 and a molecular weight of 509.70 g/mol. Its IUPAC name is 1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.

Molecular Properties

Compound Name1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
PubChem CID144944070
Molecular FormulaC31H39N7
Molecular Weight509.70 g/mol
Exact Mass509.33
IUPAC Name1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
SMILESc1ccc(CCCNc2ncc3c(-c4ccc(N5CCNCC5)cc4)nn(CC4CCCCC4)c3n2)cc1
InChIInChI=1S/C31H39N7/c1-3-8-24(9-4-1)12-7-17-33-31-34-22-28-29(26-13-15-27(16-14-26)37-20-18-32-19-21-37)36-38(30(28)35-31)23-25-10-5-2-6-11-25/h1,3-4,8-9,13-16,22,25,32H,2,5-7,10-12,17-21,23H2,(H,33,34,35)
InChIKeyOBSXBVQZJAWTEZ-UHFFFAOYSA-N
XLogP5.53
TPSA70.90 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 55.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-[[4-(aminomethyl)cyclohexyl]methyl]-3-(4-morpholin-4-ylphenyl)-N-phenylpyrazolo[3,4-d]pyrimidin-6-amine
CID 144944093
4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]benzenesulfonic acid
CID 88890588
4-[1-[(4-aminocyclohexyl)methyl]-6-(butylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzohydrazide
CID 71289202
4-[6-(butylamino)-1-[(4-hydroxycyclohexyl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-methylbenzenesulfonamide
CID 71289192
4-N-(cyclohexylmethyl)-2-N-(3-phenylpropyl)-5-(6-piperazin-1-ylpyridine-3-carboximidoyl)pyrimidine-2,4-diamine
CID 144944033
4-[1-benzyl-6-(propylamino)pyrazolo[3,4-d]pyrimidin-3-yl]benzonitrile
CID 71289184
8-N-(2-fluorophenyl)-2-N-(3-phenylpropyl)-9-piperidin-4-ylpurine-2,8-diamine;methane
CID 157125593
4-[3-[4-(piperazin-1-ylmethyl)phenyl]-6-(3,3,3-trifluoropropylamino)pyrazolo[3,4-d]pyrimidin-1-yl]cyclohexan-1-ol
CID 167243104
3-(butylamino)-5-(4-oxocyclohexyl)-8-piperazin-1-ylpyrimido[4,5-c]isoquinolin-6-one
CID 134163812
[4-[2-(butylamino)-5-(4-piperazin-1-ylphenyl)imidazo[5,1-f][1,2,4]triazin-7-yl]cyclohexyl] acetate
CID 126569591
N-butyl-1-cyclohexyl-3-(3-fluoro-4-morpholin-4-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine
CID 144944042
4-[6-(butylamino)-1-(4-hydroxycyclohexyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-(piperidin-4-ylmethyl)benzenesulfonamide
CID 71289211

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The IUPAC name of 1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine (CID 144944070) is 1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine.
What is the SMILES notation for 1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The canonical SMILES for 1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is c1ccc(CCCNc2ncc3c(-c4ccc(N5CCNCC5)cc4)nn(CC4CCCCC4)c3n2)cc1.
What is the InChIKey of 1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
The InChIKey is OBSXBVQZJAWTEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7/c1-3-8-24(9-4-1)12-7-17-33-31-34-22-28-29(26-13-15-27(16-14-26)37-20-18-32-19-21-37)36-38(30(28)35-31)23-25-10-5-2-6-11-25/h1,3-4,8-9,13-16,22,25,32H,2,5-7,10-12,17-21,23H2,(H,33,34,35).
What are the key properties of 1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine?
1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine has a molecular weight of 509.70 g/mol, XLogP of 5.53, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexylmethyl)-N-(3-phenylpropyl)-3-(4-piperazin-1-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-amine is sourced from PubChem (CID 144944070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).