4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile

C29H31N7O — CID 171988952

IUPAC4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCCOc1nc2nc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C29H31N7O/c1-4-37-28-23(19-30)24(22-13-9-6-10-14-22)25-26(31-28)32-29(34(2)3)33-27(25)36-17-15-35(16-18-36)20-21-11-7-5-8-12-21/h5-14H,4,15-18,20H2,1-3H3
InChIKeyOBCOKNUDKOLYRP-UHFFFAOYSA-N
MW493.62 g/mol
LogP4.35
Rot. Bonds7

About 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile

4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 171988952) has the molecular formula C29H31N7O and a molecular weight of 493.62 g/mol. Its IUPAC name is 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID171988952
Molecular FormulaC29H31N7O
Molecular Weight493.62 g/mol
Exact Mass493.26
IUPAC Name4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCCOc1nc2nc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)c2c(-c2ccccc2)c1C#N
InChIInChI=1S/C29H31N7O/c1-4-37-28-23(19-30)24(22-13-9-6-10-14-22)25-26(31-28)32-29(34(2)3)33-27(25)36-17-15-35(16-18-36)20-21-11-7-5-8-12-21/h5-14H,4,15-18,20H2,1-3H3
InChIKeyOBCOKNUDKOLYRP-UHFFFAOYSA-N
XLogP4.35
TPSA81.41 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.62
LogP ≤ 54.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile 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-(dimethylamino)-7-ethoxy-5-phenyl-4-piperidin-1-ylpyrido[2,3-d]pyrimidine-6-carbonitrile
CID 171988953
6-(4-benzylpiperazin-1-yl)-11-ethoxy-4-(2-nitrophenyl)-13-phenyl-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene-12-carbonitrile
CID 10031911
2-ethoxy-4-phenyl-6-(4-pyridin-2-ylpiperazin-1-yl)pyrido[4,3-b][1,8]naphthyridine-3-carbonitrile
CID 14936511
ethyl 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-methyl-5-phenyl-5H-pyrano[2,3-d]pyrimidine-6-carboxylate
CID 15192287
4-(4-benzylpiperazin-1-yl)-6-phenyl-2-sulfanylidene-1H-pyrimidine-5-carbonitrile
CID 45028812
2-ethoxy-4-phenyl-7-[(E)-2-phenylethenyl]-1,8-naphthyridine-3-carbonitrile
CID 15191501
4-ethoxy-2-methyl-6-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)pyrimidine-5-carbonitrile
CID 22003964
6-benzyl-N,N-dimethyl-4-(4-pyrimidin-2-ylpiperazin-1-yl)-7,8-dihydro-5H-pyrido[4,3-d]pyrimidin-2-amine
CID 46952503
6-cyano-7-ethoxy-2-methyl-5-phenyl-1,8-naphthyridine-3-carboxamide
CID 15189178
4-[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-5,6-dimethyl-2-pyridin-2-ylpyrimidine
CID 56564094
6-(4-benzylpiperazin-1-yl)-4-N,4-N-dimethylpyrimidine-4,5-diamine
CID 19136894
ethyl 6-[(1-benzylpiperidin-4-yl)methylamino]-5-cyano-2-methyl-4-phenylpyridine-3-carboxylate
CID 155559537

Frequently Asked Questions

What is the IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile (CID 171988952) is 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile is CCOc1nc2nc(N(C)C)nc(N3CCN(Cc4ccccc4)CC3)c2c(-c2ccccc2)c1C#N.
What is the InChIKey of 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is OBCOKNUDKOLYRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N7O/c1-4-37-28-23(19-30)24(22-13-9-6-10-14-22)25-26(31-28)32-29(34(2)3)33-27(25)36-17-15-35(16-18-36)20-21-11-7-5-8-12-21/h5-14H,4,15-18,20H2,1-3H3.
What are the key properties of 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile?
4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 493.62 g/mol, XLogP of 4.35, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-benzylpiperazin-1-yl)-2-(dimethylamino)-7-ethoxy-5-phenylpyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 171988952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).