5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

C29H32N6O — CID 162138236

IUPAC5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCN1CCC(CC(=O)c2cccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)c2)CC1
InChIInChI=1S/C29H32N6O/c1-34-15-10-21(11-16-34)17-28(36)23-5-4-6-25(19-23)32-29-31-12-9-26(33-29)22-7-8-27(24(18-22)20-30)35-13-2-3-14-35/h4-9,12,18-19,21H,2-3,10-11,13-17H2,1H3,(H,31,32,33)
InChIKeyZJOOKBMUIHXMEG-UHFFFAOYSA-N
MW480.62 g/mol
LogP5.27
Rot. Bonds7

About 5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile

5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (PubChem CID 162138236) has the molecular formula C29H32N6O and a molecular weight of 480.62 g/mol. Its IUPAC name is 5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.

Molecular Properties

Compound Name5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
PubChem CID162138236
Molecular FormulaC29H32N6O
Molecular Weight480.62 g/mol
Exact Mass480.26
IUPAC Name5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
SMILESCN1CCC(CC(=O)c2cccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)c2)CC1
InChIInChI=1S/C29H32N6O/c1-34-15-10-21(11-16-34)17-28(36)23-5-4-6-25(19-23)32-29-31-12-9-26(33-29)22-7-8-27(24(18-22)20-30)35-13-2-3-14-35/h4-9,12,18-19,21H,2-3,10-11,13-17H2,1H3,(H,31,32,33)
InChIKeyZJOOKBMUIHXMEG-UHFFFAOYSA-N
XLogP5.27
TPSA85.15 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile 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

3-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-N-[2-(dimethylamino)ethyl]benzamide
CID 56646631
4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]benzamide;N-[4-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]phenyl]acetamide
CID 158864698
2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(2-methyltetrazol-5-yl)anilino]pyrimidin-4-yl]benzonitrile
CID 59588113
5-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1-methylpyrazole-3-carboxamide
CID 56646021
3-[[4-[5-cyano-6-(3-fluoropyrrolidin-1-yl)-3-pyridinyl]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 118620010
5-[2-[(3-methyl-1,2-oxazol-5-yl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56645831
5-[[4-(3,5-dimethoxyphenyl)pyrimidin-2-yl]amino]-2-[4-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 86580826
[2-[[4-(3-cyano-4-pyrrolidin-1-ylphenyl)pyrimidin-2-yl]amino]-1,3-oxazol-5-yl] carbamate
CID 118035883
[(2R)-1-[2-cyano-4-[2-[[6-(4-methylpiperazin-1-yl)-3-pyridinyl]amino]pyrimidin-4-yl]phenyl]pyrrolidin-2-yl] carbamate
CID 118035891
5-[2-[(6-morpholin-4-yl-3-pyridinyl)amino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 56593541
2-(3-hydroxypiperidin-1-yl)-4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;2-(4-methylpiperazin-1-yl)-5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile;5-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-morpholin-4-ylbenzonitrile;4-[2-[4-(3-methyl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile
CID 159400631
5-[2-[3-(1-piperazin-1-ylethenyl)anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylpyridine-3-carbonitrile
CID 123538759

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The IUPAC name of 5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile (CID 162138236) is 5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile.
What is the SMILES notation for 5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The canonical SMILES for 5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is CN1CCC(CC(=O)c2cccc(Nc3nccc(-c4ccc(N5CCCC5)c(C#N)c4)n3)c2)CC1.
What is the InChIKey of 5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
The InChIKey is ZJOOKBMUIHXMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32N6O/c1-34-15-10-21(11-16-34)17-28(36)23-5-4-6-25(19-23)32-29-31-12-9-26(33-29)22-7-8-27(24(18-22)20-30)35-13-2-3-14-35/h4-9,12,18-19,21H,2-3,10-11,13-17H2,1H3,(H,31,32,33).
What are the key properties of 5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile?
5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile has a molecular weight of 480.62 g/mol, XLogP of 5.27, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[3-[2-(1-methylpiperidin-4-yl)acetyl]anilino]pyrimidin-4-yl]-2-pyrrolidin-1-ylbenzonitrile is sourced from PubChem (CID 162138236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).