9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine

C24H31N7O3 — CID 142201145

IUPAC9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine
SMILESCOc1ccc(CNc2nc(N3CCCC(N=O)C3)nc3c2ncn3C2CCCC2)cc1OC
InChIInChI=1S/C24H31N7O3/c1-33-19-10-9-16(12-20(19)34-2)13-25-22-21-23(31(15-26-21)18-7-3-4-8-18)28-24(27-22)30-11-5-6-17(14-30)29-32/h9-10,12,15,17-18H,3-8,11,13-14H2,1-2H3,(H,25,27,28)
InChIKeyBLYHCSSXTIWKSV-UHFFFAOYSA-N
MW465.56 g/mol
LogP4.31
Rot. Bonds8

About 9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine

9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine (PubChem CID 142201145) has the molecular formula C24H31N7O3 and a molecular weight of 465.56 g/mol. Its IUPAC name is 9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine.

Molecular Properties

Compound Name9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine
PubChem CID142201145
Molecular FormulaC24H31N7O3
Molecular Weight465.56 g/mol
Exact Mass465.25
IUPAC Name9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine
SMILESCOc1ccc(CNc2nc(N3CCCC(N=O)C3)nc3c2ncn3C2CCCC2)cc1OC
InChIInChI=1S/C24H31N7O3/c1-33-19-10-9-16(12-20(19)34-2)13-25-22-21-23(31(15-26-21)18-7-3-4-8-18)28-24(27-22)30-11-5-6-17(14-30)29-32/h9-10,12,15,17-18H,3-8,11,13-14H2,1-2H3,(H,25,27,28)
InChIKeyBLYHCSSXTIWKSV-UHFFFAOYSA-N
XLogP4.31
TPSA106.76 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.56
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-9-cyclopentyl-N-[(4-methoxyphenyl)methyl]purin-6-amine
CID 18001903
9-cyclobutyl-2-N,6-N-bis[(4-methoxyphenyl)methyl]purine-2,6-diamine
CID 11762052
9-cyclopentyl-N-[[4-(furan-3-yl)phenyl]methyl]-2-morpholin-4-ylpurin-6-amine
CID 90333026
N-benzyl-9-cyclopentyl-2-iodopurin-6-amine
CID 6538908
2-[4-[1-[6-[(4-chloro-3-fluorophenyl)methylamino]-9-cyclopentylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 171391391
2-[4-[[(9-cyclopentyl-2-piperazin-1-ylpurin-6-yl)amino]methyl]phenyl]phenol
CID 118590066
5-[[[2-fluoro-9-(oxepan-2-yl)purin-6-yl]amino]methyl]-2-methoxyphenol
CID 162440956
N-benzyl-9-cyclopentyl-2-fluoropurin-6-amine
CID 118671240
9-cyclopentyl-N-[[6-(furan-3-yl)-3-pyridinyl]methyl]-2-piperazin-1-ylpurin-6-amine
CID 90332579
N-[(6-bromo-3-pyridinyl)methyl]-2-chloro-9-cyclopentylpurin-6-amine
CID 90332878
2-chloro-N-[(3,4-dimethoxyphenyl)methyl]-9-propylpurin-6-amine
CID 18002244
2-[2-[4-[9-cyclopentyl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]piperazin-1-yl]ethoxy]ethanol
CID 90332854

Frequently Asked Questions

What is the IUPAC name of 9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine?
The IUPAC name of 9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine (CID 142201145) is 9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine.
What is the SMILES notation for 9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine?
The canonical SMILES for 9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine is COc1ccc(CNc2nc(N3CCCC(N=O)C3)nc3c2ncn3C2CCCC2)cc1OC.
What is the InChIKey of 9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine?
The InChIKey is BLYHCSSXTIWKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N7O3/c1-33-19-10-9-16(12-20(19)34-2)13-25-22-21-23(31(15-26-21)18-7-3-4-8-18)28-24(27-22)30-11-5-6-17(14-30)29-32/h9-10,12,15,17-18H,3-8,11,13-14H2,1-2H3,(H,25,27,28).
What are the key properties of 9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine?
9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine has a molecular weight of 465.56 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 9-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]-2-(3-nitrosopiperidin-1-yl)purin-6-amine is sourced from PubChem (CID 142201145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).