butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

C31H39N7 — CID 142220788

IUPACbutanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCCCC3)nc21.CCCC#N
InChIInChI=1S/C27H32N6.C4H7N/c1-19(2)33-18-29-24-25(31-27(32-26(24)33)30-23-11-7-4-8-12-23)28-17-20-13-15-22(16-14-20)21-9-5-3-6-10-21;1-2-3-4-5/h3,5-6,9-10,13-16,18-19,23H,4,7-8,11-12,17H2,1-2H3,(H2,28,30,31,32);2-3H2,1H3
InChIKeyOBZKGRYTHLUQQB-UHFFFAOYSA-N
MW509.70 g/mol
LogP7.74
Rot. Bonds8

About butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine

butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (PubChem CID 142220788) has the molecular formula C31H39N7 and a molecular weight of 509.70 g/mol. Its IUPAC name is butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.

Molecular Properties

Compound Namebutanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
PubChem CID142220788
Molecular FormulaC31H39N7
Molecular Weight509.70 g/mol
Exact Mass509.33
IUPAC Namebutanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
SMILESCC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCCCC3)nc21.CCCC#N
InChIInChI=1S/C27H32N6.C4H7N/c1-19(2)33-18-29-24-25(31-27(32-26(24)33)30-23-11-7-4-8-12-23)28-17-20-13-15-22(16-14-20)21-9-5-3-6-10-21;1-2-3-4-5/h3,5-6,9-10,13-16,18-19,23H,4,7-8,11-12,17H2,1-2H3,(H2,28,30,31,32);2-3H2,1H3
InChIKeyOBZKGRYTHLUQQB-UHFFFAOYSA-N
XLogP7.74
TPSA91.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.70
LogP ≤ 57.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-[4-(butylamino)cyclohexyl]-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 20609889
6-N-[[4-[3-(aminomethyl)phenyl]phenyl]methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220599
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
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
acetamide;6-N-[(4-bromophenyl)methyl]-2-N-cyclohexyl-9-propan-2-ylpurine-2,6-diamine
CID 142220838
N-[4-[[9-propan-2-yl-6-[(4-pyridin-2-ylphenyl)methylamino]purin-2-yl]amino]cyclohexyl]propanamide
CID 142017396
2-N-cyclohexyl-6-N-[2-(2-phenyl-1H-imidazol-5-yl)ethyl]-9-propan-2-ylpurine-2,6-diamine
CID 142220704
N-[4-[[6-[[4-(3-methylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 20872337
2-N-[(1R,2S)-2-aminocyclohexyl]-6-N-[(6-phenyl-3-pyridinyl)methyl]-9-propan-2-ylpurine-2,6-diamine
CID 59118766
2-N-(3-aminopropyl)-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine;ethanamine;ethane
CID 142220807
N-[4-[[6-[[4-(3,5-dimethylphenyl)phenyl]methylamino]-9-propan-2-ylpurin-2-yl]amino]cyclohexyl]acetamide
CID 23533442

Frequently Asked Questions

What is the IUPAC name of butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The IUPAC name of butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine (CID 142220788) is butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine.
What is the SMILES notation for butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The canonical SMILES for butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is CC(C)n1cnc2c(NCc3ccc(-c4ccccc4)cc3)nc(NC3CCCCC3)nc21.CCCC#N.
What is the InChIKey of butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
The InChIKey is OBZKGRYTHLUQQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N6.C4H7N/c1-19(2)33-18-29-24-25(31-27(32-26(24)33)30-23-11-7-4-8-12-23)28-17-20-13-15-22(16-14-20)21-9-5-3-6-10-21;1-2-3-4-5/h3,5-6,9-10,13-16,18-19,23H,4,7-8,11-12,17H2,1-2H3,(H2,28,30,31,32);2-3H2,1H3.
What are the key properties of butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine?
butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine has a molecular weight of 509.70 g/mol, XLogP of 7.74, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for butanenitrile;2-N-cyclohexyl-6-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurine-2,6-diamine is sourced from PubChem (CID 142220788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).