2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile

C22H27N7O2 — CID 70030791

IUPAC2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCn1c(=O)c2c(nc(N[C@@H]3CCCCC[C@@H]3N)n2Cc2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C22H27N7O2/c1-27-19-18(20(30)28(2)22(27)31)29(13-15-9-7-6-8-14(15)12-23)21(26-19)25-17-11-5-3-4-10-16(17)24/h6-9,16-17H,3-5,10-11,13,24H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
InChIKeyWQHCASMEVNAAOJ-DLBZAZTESA-N
MW421.51 g/mol
LogP1.43
Rot. Bonds4

About 2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile

2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile (PubChem CID 70030791) has the molecular formula C22H27N7O2 and a molecular weight of 421.51 g/mol. Its IUPAC name is 2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
PubChem CID70030791
Molecular FormulaC22H27N7O2
Molecular Weight421.51 g/mol
Exact Mass421.22
IUPAC Name2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile
SMILESCn1c(=O)c2c(nc(N[C@@H]3CCCCC[C@@H]3N)n2Cc2ccccc2C#N)n(C)c1=O
InChIInChI=1S/C22H27N7O2/c1-27-19-18(20(30)28(2)22(27)31)29(13-15-9-7-6-8-14(15)12-23)21(26-19)25-17-11-5-3-4-10-16(17)24/h6-9,16-17H,3-5,10-11,13,24H2,1-2H3,(H,25,26)/t16-,17+/m0/s1
InChIKeyWQHCASMEVNAAOJ-DLBZAZTESA-N
XLogP1.43
TPSA123.66 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.51
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile 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-[[8-[(2-aminocyclohexyl)amino]-7-[(2-chlorophenyl)methyl]-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
CID 59106883
8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-1,3-dimethylpurine-2,6-dione
CID 59106873
8-[[(1S,2R)-2-aminocyclohexyl]amino]-1-[(2-aminophenyl)methyl]-7-[(2-bromophenyl)methyl]-3-methylpurine-2,6-dione
CID 67562630
7-[(2-bromophenyl)methyl]-8-(cyclohexylamino)-1,3-dimethylpurine-2,6-dione
CID 1277648
8-[[(1R,2S)-2-aminocyclohexyl]amino]-7-benzyl-3-methyl-1-phenacylpurine-2,6-dione
CID 69302777
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-nitrophenyl)methyl]purine-2,6-dione
CID 23527109
8-(cyclohexylamino)-1,3-dimethyl-7-[(2-phenylphenyl)methyl]purine-2,6-dione
CID 23527110
8-[(2-aminocyclohexyl)amino]-7-[[2-(difluoromethoxy)phenyl]methyl]-3-methylpurine-2,6-dione
CID 59106900
8-(cyclohexylamino)-1,3-dimethyl-7-(pyridin-2-ylmethyl)purine-2,6-dione
CID 23527111
8-(cyclohexylamino)-7-[(2,6-dichlorophenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 23527127
2-[[8-(2-aminopropylamino)-7-but-2-ynyl-3-methyl-2,6-dioxopurin-1-yl]methyl]benzonitrile
CID 69055111
8-(cycloheptylamino)-7-[(4-hydroxyphenyl)methyl]-1,3-dimethylpurine-2,6-dione
CID 11502157

Frequently Asked Questions

What is the IUPAC name of 2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The IUPAC name of 2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile (CID 70030791) is 2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile.
What is the SMILES notation for 2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The canonical SMILES for 2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile is Cn1c(=O)c2c(nc(N[C@@H]3CCCCC[C@@H]3N)n2Cc2ccccc2C#N)n(C)c1=O.
What is the InChIKey of 2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
The InChIKey is WQHCASMEVNAAOJ-DLBZAZTESA-N. The full InChI is InChI=1S/C22H27N7O2/c1-27-19-18(20(30)28(2)22(27)31)29(13-15-9-7-6-8-14(15)12-23)21(26-19)25-17-11-5-3-4-10-16(17)24/h6-9,16-17H,3-5,10-11,13,24H2,1-2H3,(H,25,26)/t16-,17+/m0/s1.
What are the key properties of 2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile?
2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile has a molecular weight of 421.51 g/mol, XLogP of 1.43, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[8-[[(1R,2S)-2-aminocycloheptyl]amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]methyl]benzonitrile is sourced from PubChem (CID 70030791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).