2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine

C29H41N7S — CID 142220718

IUPAC2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine
SMILESCCCN.Cc1csc(-c2ccc(CNc3nc(NC4CCCCC4)nc4c3ncn4C(C)C)cc2)c1
InChIInChI=1S/C26H32N6S.C3H9N/c1-17(2)32-16-28-23-24(30-26(31-25(23)32)29-21-7-5-4-6-8-21)27-14-19-9-11-20(12-10-19)22-13-18(3)15-33-22;1-2-3-4/h9-13,15-17,21H,4-8,14H2,1-3H3,(H2,27,29,30,31);2-4H2,1H3
InChIKeyACBRLNWTIVDBRJ-UHFFFAOYSA-N
MW519.76 g/mol
LogP7.16
Rot. Bonds8

About 2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine

2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine (PubChem CID 142220718) has the molecular formula C29H41N7S and a molecular weight of 519.76 g/mol. Its IUPAC name is 2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine.

Molecular Properties

Compound Name2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine
PubChem CID142220718
Molecular FormulaC29H41N7S
Molecular Weight519.76 g/mol
Exact Mass519.31
IUPAC Name2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine
SMILESCCCN.Cc1csc(-c2ccc(CNc3nc(NC4CCCCC4)nc4c3ncn4C(C)C)cc2)c1
InChIInChI=1S/C26H32N6S.C3H9N/c1-17(2)32-16-28-23-24(30-26(31-25(23)32)29-21-7-5-4-6-8-21)27-14-19-9-11-20(12-10-19)22-13-18(3)15-33-22;1-2-3-4/h9-13,15-17,21H,4-8,14H2,1-3H3,(H2,27,29,30,31);2-4H2,1H3
InChIKeyACBRLNWTIVDBRJ-UHFFFAOYSA-N
XLogP7.16
TPSA93.68 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.76
LogP ≤ 57.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2-N-(4-aminocyclohexyl)-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609860
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220788
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533442
N-[4-[[6-[[4-(3-methylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20872337
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-(4-aminocyclohexyl)-9-propan-2-yl-6-N-[(6-thiophen-2-yl-3-pyridinyl)methyl]purine-2,6-diamine;hydrochloride
CID 45483765
6-N-[[4-(2,5-dimethoxyphenyl)phenyl]methyl]-2-N-[4-(dipropylamino)cyclohexyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609905
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396

Frequently Asked Questions

What is the IUPAC name of 2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine?
The IUPAC name of 2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine (CID 142220718) is 2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine.
What is the SMILES notation for 2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine?
The canonical SMILES for 2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine is CCCN.Cc1csc(-c2ccc(CNc3nc(NC4CCCCC4)nc4c3ncn4C(C)C)cc2)c1.
What is the InChIKey of 2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine?
The InChIKey is ACBRLNWTIVDBRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N6S.C3H9N/c1-17(2)32-16-28-23-24(30-26(31-25(23)32)29-21-7-5-4-6-8-21)27-14-19-9-11-20(12-10-19)22-13-18(3)15-33-22;1-2-3-4/h9-13,15-17,21H,4-8,14H2,1-3H3,(H2,27,29,30,31);2-4H2,1H3.
What are the key properties of 2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine?
2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine has a molecular weight of 519.76 g/mol, XLogP of 7.16, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-cyclohexyl-6-N-[[4-(4-methylthiophen-2-yl)phenyl]methyl]-9-propan-2-ylpurine-2,6-diamine;propan-1-amine is sourced from PubChem (CID 142220718), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).