6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine

C35H49N7O2 — CID 20609905

IUPAC6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCCCN(CCC)C1CCC(Nc2nc(NCc3ccc(-c4cc(OC)ccc4OC)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C35H49N7O2/c1-7-19-41(20-8-2)28-15-13-27(14-16-28)38-35-39-33(32-34(40-35)42(23-37-32)24(3)4)36-22-25-9-11-26(12-10-25)30-21-29(43-5)17-18-31(30)44-6/h9-12,17-18,21,23-24,27-28H,7-8,13-16,19-20,22H2,1-6H3,(H2,36,38,39,40)
InChIKeyBACIQRSYIRRECX-UHFFFAOYSA-N
MW599.82 g/mol
LogP7.55
Rot. Bonds14

About 6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine

6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 20609905) has the molecular formula C35H49N7O2 and a molecular weight of 599.82 g/mol. Its IUPAC name is 6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Name6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID20609905
Molecular FormulaC35H49N7O2
Molecular Weight599.82 g/mol
Exact Mass599.39
IUPAC Name6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCCCN(CCC)C1CCC(Nc2nc(NCc3ccc(-c4cc(OC)ccc4OC)cc3)c3ncn(C(C)C)c3n2)CC1
InChIInChI=1S/C35H49N7O2/c1-7-19-41(20-8-2)28-15-13-27(14-16-28)38-35-39-33(32-34(40-35)42(23-37-32)24(3)4)36-22-25-9-11-26(12-10-25)30-21-29(43-5)17-18-31(30)44-6/h9-12,17-18,21,23-24,27-28H,7-8,13-16,19-20,22H2,1-6H3,(H2,36,38,39,40)
InChIKeyBACIQRSYIRRECX-UHFFFAOYSA-N
XLogP7.55
TPSA89.36 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.82
LogP ≤ 57.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

2-N-[4-[bis(cyclopropylmethyl)amino]cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;2-N-[4-(cyclopropylmethylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 161116734
2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
N-[4-[[6-[[6-(3-methoxyphenyl)-3-pyridinyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20609916
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220788
2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609860
2-N-(4-methylcyclohexyl)-6-N-[(3-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609885
2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine
CID 142220718
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533442
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
N-[4-[[6-[[4-(furan-3-yl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533443
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
N'-[4-[[6-[[4-(4-fluorophenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]propanimidamide
CID 142017414

Frequently Asked Questions

What is the IUPAC name of 6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of 6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine (CID 20609905) is 6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for 6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for 6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine is CCCN(CCC)C1CCC(Nc2nc(NCc3ccc(-c4cc(OC)ccc4OC)cc3)c3ncn(C(C)C)c3n2)CC1.
What is the InChIKey of 6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is BACIQRSYIRRECX-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49N7O2/c1-7-19-41(20-8-2)28-15-13-27(14-16-28)38-35-39-33(32-34(40-35)42(23-37-32)24(3)4)36-22-25-9-11-26(12-10-25)30-21-29(43-5)17-18-31(30)44-6/h9-12,17-18,21,23-24,27-28H,7-8,13-16,19-20,22H2,1-6H3,(H2,36,38,39,40).
What are the key properties of 6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine?
6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 599.82 g/mol, XLogP of 7.55, 14 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 20609905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).