3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile

C23H23N7O — CID 134146078

IUPAC3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile
SMILESCc1nc(N)nc(N)c1C(=O)N1CCN(c2cccc(-c3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C23H23N7O/c1-15-20(21(25)28-23(26)27-15)22(31)30-10-8-29(9-11-30)19-7-3-6-18(13-19)17-5-2-4-16(12-17)14-24/h2-7,12-13H,8-11H2,1H3,(H4,25,26,27,28)
InChIKeyUPBXTLVHNQJGNE-UHFFFAOYSA-N
MW413.49 g/mol
LogP2.45
Rot. Bonds3

About 3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile

3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile (PubChem CID 134146078) has the molecular formula C23H23N7O and a molecular weight of 413.49 g/mol. Its IUPAC name is 3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile
PubChem CID134146078
Molecular FormulaC23H23N7O
Molecular Weight413.49 g/mol
Exact Mass413.20
IUPAC Name3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile
SMILESCc1nc(N)nc(N)c1C(=O)N1CCN(c2cccc(-c3cccc(C#N)c3)c2)CC1
InChIInChI=1S/C23H23N7O/c1-15-20(21(25)28-23(26)27-15)22(31)30-10-8-29(9-11-30)19-7-3-6-18(13-19)17-5-2-4-16(12-17)14-24/h2-7,12-13H,8-11H2,1H3,(H4,25,26,27,28)
InChIKeyUPBXTLVHNQJGNE-UHFFFAOYSA-N
XLogP2.45
TPSA125.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.49
LogP ≤ 52.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]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

6-[2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506065
6-[2-[(1S)-1-[(2-amino-5-cyano-6-methylpyrimidin-4-yl)amino]propyl]-4-oxo-3-phenylquinazolin-5-yl]-N-hydroxyhexanamide
CID 142506192
2-(3-cyanophenyl)-N-(3-ethylphenyl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54585479
2-[(1S)-1-[(2,6-diamino-5-cyanopyrimidin-4-yl)amino]ethyl]-3-(3,5-difluorophenyl)-4-oxoquinazoline-8-carbonitrile
CID 90234767
2-[(3S)-3-aminopiperidin-1-yl]-4-[3-(2-cyanopropan-2-yl)-5-phenylanilino]pyrimidine-5-carboxamide
CID 156009495
(S)-2,4-diamino-6-((1-(5-(3-(4,4-difluoropiperidin-1-yl)propyl)-4-oxo-3-phenyl-3,4-dihydroquinazolin-2-yl)ethyl)amino)pyrimidine-5-carbonitrile
CID 118677640
(S)-3-(2-(1-((2,6-diamino-5-cyanopyrimidin-4-yl)amino)ethyl)-8-fluoro-4-oxo-3-phenyl-3,4-dihydroquinazoline-5-yl)propanamide
CID 118677682
4-[(1S)-1-[(2S)-4-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methyl-4-piperidyl]-2-methyl-piperazin-1-yl]ethyl]benzonitrile
CID 462902
N-[3,5-Bis(trifluoromethyl)benzyl]-N,2-dimethyl-6-(4-methylpiperazin-1-yl)-4-phenylnicotinamide
CID 53249015
N-[3,5-Bis(trifluoromethyl)benzyl]-2-methyl-6-(4-methylpiperazin-1-yl)-4-phenylnicotinamide
CID 54585202
N-[3-[4-[5-(3-cyanophenyl)-3-cyclohexyl-2-oxoimidazolidin-1-yl]piperidin-1-yl]butyl]-4,6-dimethylpyrimidine-5-carboxamide
CID 72711049
(3R)-N-[2-(4-cyanophenyl)ethyl]-1-[4-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-2-yl]piperidine-3-carboxamide
CID 90654583

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile?
The IUPAC name of 3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile (CID 134146078) is 3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile.
What is the SMILES notation for 3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile?
The canonical SMILES for 3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile is Cc1nc(N)nc(N)c1C(=O)N1CCN(c2cccc(-c3cccc(C#N)c3)c2)CC1.
What is the InChIKey of 3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile?
The InChIKey is UPBXTLVHNQJGNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N7O/c1-15-20(21(25)28-23(26)27-15)22(31)30-10-8-29(9-11-30)19-7-3-6-18(13-19)17-5-2-4-16(12-17)14-24/h2-7,12-13H,8-11H2,1H3,(H4,25,26,27,28).
What are the key properties of 3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile?
3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile has a molecular weight of 413.49 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2,4-diamino-6-methylpyrimidine-5-carbonyl)piperazin-1-yl]phenyl]benzonitrile is sourced from PubChem (CID 134146078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).