3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile

C29H26Cl2N8O2 — CID 178013160

IUPAC3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(-c3nc(Nc4ccc(N5CC[C@H](N6CCOCC6)CC5=O)cc4)ncc3Cl)cn2)c(Cl)c1
InChIInChI=1S/C29H26Cl2N8O2/c30-24-13-19(15-32)1-6-26(24)39-18-20(16-34-39)28-25(31)17-33-29(36-28)35-21-2-4-22(5-3-21)38-8-7-23(14-27(38)40)37-9-11-41-12-10-37/h1-6,13,16-18,23H,7-12,14H2,(H,33,35,36)/t23-/m0/s1
InChIKeyVAOMTUAFKXVLKT-QHCPKHFHSA-N
MW589.49 g/mol
LogP5.08
Rot. Bonds6

About 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile

3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile (PubChem CID 178013160) has the molecular formula C29H26Cl2N8O2 and a molecular weight of 589.49 g/mol. Its IUPAC name is 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
PubChem CID178013160
Molecular FormulaC29H26Cl2N8O2
Molecular Weight589.49 g/mol
Exact Mass588.16
IUPAC Name3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
SMILESN#Cc1ccc(-n2cc(-c3nc(Nc4ccc(N5CC[C@H](N6CCOCC6)CC5=O)cc4)ncc3Cl)cn2)c(Cl)c1
InChIInChI=1S/C29H26Cl2N8O2/c30-24-13-19(15-32)1-6-26(24)39-18-20(16-34-39)28-25(31)17-33-29(36-28)35-21-2-4-22(5-3-21)38-8-7-23(14-27(38)40)37-9-11-41-12-10-37/h1-6,13,16-18,23H,7-12,14H2,(H,33,35,36)/t23-/m0/s1
InChIKeyVAOMTUAFKXVLKT-QHCPKHFHSA-N
XLogP5.08
TPSA112.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500589.49
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]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

3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-(methylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
CID 178013073
3-chloro-4-[3-chloro-4-[5-chloro-2-[4-[(4S)-4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
CID 178013083
3-chloro-4-[4-[2-[4-(3-oxomorpholin-4-yl)anilino]-5-(trifluoromethyl)pyrimidin-4-yl]imidazol-1-yl]benzonitrile
CID 178013097
4-[4-[[5-chloro-4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]morpholin-3-one
CID 178013183
4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 170790883
4-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidine-5-carbonitrile
CID 178013074
1-[5-[[5-chloro-4-(1-cyclopentylpyrazol-4-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyrrolidin-2-one
CID 171627453
4-(4-methyl-2-piperidin-4-yl-1,3-thiazol-5-yl)-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidine-5-carbonitrile
CID 178013023
1-[4-[[4-[1-(oxan-4-yl)pyrazol-4-yl]-5-(trifluoromethyl)pyrimidin-2-yl]amino]phenyl]imidazolidin-2-one
CID 178013024
1-[1-[4-[[5-chloro-4-(1-methylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]-1,2,4-triazol-3-yl]piperidin-4-ol
CID 117078761
4-[4-[[5-chloro-4-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one
CID 178013180
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147633581

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The IUPAC name of 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile (CID 178013160) is 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The canonical SMILES for 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile is N#Cc1ccc(-n2cc(-c3nc(Nc4ccc(N5CC[C@H](N6CCOCC6)CC5=O)cc4)ncc3Cl)cn2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
The InChIKey is VAOMTUAFKXVLKT-QHCPKHFHSA-N. The full InChI is InChI=1S/C29H26Cl2N8O2/c30-24-13-19(15-32)1-6-26(24)39-18-20(16-34-39)28-25(31)17-33-29(36-28)35-21-2-4-22(5-3-21)38-8-7-23(14-27(38)40)37-9-11-41-12-10-37/h1-6,13,16-18,23H,7-12,14H2,(H,33,35,36)/t23-/m0/s1.
What are the key properties of 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile?
3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile has a molecular weight of 589.49 g/mol, XLogP of 5.08, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile is sourced from PubChem (CID 178013160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).