N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

C31H39N7O — CID 23533442

IUPACN-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4cc(C)cc(C)c4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C31H39N7O/c1-19(2)38-18-33-28-29(32-17-23-6-8-24(9-7-23)25-15-20(3)14-21(4)16-25)36-31(37-30(28)38)35-27-12-10-26(11-13-27)34-22(5)39/h6-9,14-16,18-19,26-27H,10-13,17H2,1-5H3,(H,34,39)(H2,32,35,36,37)
InChIKeyAHOJGVDBADOZSN-UHFFFAOYSA-N
MW525.70 g/mol
LogP6.16
Rot. Bonds8

About N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide

N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (PubChem CID 23533442) has the molecular formula C31H39N7O and a molecular weight of 525.70 g/mol. Its IUPAC name is N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.

Molecular Properties

Compound NameN-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
PubChem CID23533442
Molecular FormulaC31H39N7O
Molecular Weight525.70 g/mol
Exact Mass525.32
IUPAC NameN-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
SMILESCC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4cc(C)cc(C)c4)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C31H39N7O/c1-19(2)38-18-33-28-29(32-17-23-6-8-24(9-7-23)25-15-20(3)14-21(4)16-25)36-31(37-30(28)38)35-27-12-10-26(11-13-27)34-22(5)39/h6-9,14-16,18-19,26-27H,10-13,17H2,1-5H3,(H,34,39)(H2,32,35,36,37)
InChIKeyAHOJGVDBADOZSN-UHFFFAOYSA-N
XLogP6.16
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.70
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide with MolForge

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Related Compounds

N-[4-[[6-[[4-(3-methylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20872337
N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533443
N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20609916
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609860
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609885
N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide
CID 142017414
2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine
CID 142220718
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220788

Frequently Asked Questions

What is the IUPAC name of N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The IUPAC name of N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide (CID 23533442) is N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide.
What is the SMILES notation for N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The canonical SMILES for N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is CC(=O)NC1CCC(Nc2nc(NCc3ccc(-c4cc(C)cc(C)c4)cc3)c3ncn(C(C)C)c3n2)CC1.
What is the InChIKey of N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
The InChIKey is AHOJGVDBADOZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H39N7O/c1-19(2)38-18-33-28-29(32-17-23-6-8-24(9-7-23)25-15-20(3)14-21(4)16-25)36-31(37-30(28)38)35-27-12-10-26(11-13-27)34-22(5)39/h6-9,14-16,18-19,26-27H,10-13,17H2,1-5H3,(H,34,39)(H2,32,35,36,37).
What are the key properties of N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide?
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide has a molecular weight of 525.70 g/mol, XLogP of 6.16, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide is sourced from PubChem (CID 23533442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).