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

C27H23Cl3N8O — CID 178013083

IUPAC3-chloro-4-[3-chloro-4-[5-chloro-2-[4-[(4S)-4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
SMILESCN(C)[C@H]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cn(-c5ccc(C#N)cc5Cl)nc4Cl)n3)cc2)C(=O)C1
InChIInChI=1S/C27H23Cl3N8O/c1-36(2)19-9-10-37(24(39)12-19)18-6-4-17(5-7-18)33-27-32-14-22(29)25(34-27)20-15-38(35-26(20)30)23-8-3-16(13-31)11-21(23)28/h3-8,11,14-15,19H,9-10,12H2,1-2H3,(H,32,33,34)/t19-/m0/s1
InChIKeyGYXZMPRCSSPVSU-IBGZPJMESA-N
MW581.90 g/mol
LogP5.96
Rot. Bonds6

About 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

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 (PubChem CID 178013083) has the molecular formula C27H23Cl3N8O and a molecular weight of 581.90 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-chloro-4-[3-chloro-4-[5-chloro-2-[4-[(4S)-4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
PubChem CID178013083
Molecular FormulaC27H23Cl3N8O
Molecular Weight581.90 g/mol
Exact Mass580.11
IUPAC Name3-chloro-4-[3-chloro-4-[5-chloro-2-[4-[(4S)-4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
SMILESCN(C)[C@H]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cn(-c5ccc(C#N)cc5Cl)nc4Cl)n3)cc2)C(=O)C1
InChIInChI=1S/C27H23Cl3N8O/c1-36(2)19-9-10-37(24(39)12-19)18-6-4-17(5-7-18)33-27-32-14-22(29)25(34-27)20-15-38(35-26(20)30)23-8-3-16(13-31)11-21(23)28/h3-8,11,14-15,19H,9-10,12H2,1-2H3,(H,32,33,34)/t19-/m0/s1
InChIKeyGYXZMPRCSSPVSU-IBGZPJMESA-N
XLogP5.96
TPSA102.97 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.90
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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-[4-[5-chloro-2-[4-[(4S)-4-morpholin-4-yl-2-oxopiperidin-1-yl]anilino]pyrimidin-4-yl]pyrazol-1-yl]benzonitrile
CID 178013160
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-(3-chloro-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]-2-fluorophenyl]morpholin-3-one
CID 178013180
4-[4-[[5-chloro-4-(5-methyl-1-piperidin-4-ylpyrazol-4-yl)pyrimidin-2-yl]amino]phenyl]morpholin-3-one
CID 178013183
3-chloro-4-[3-(methylamino)-2-oxopyrrolidin-1-yl]benzonitrile
CID 107810418
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]anilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138521598
4-(3-methyl-1-piperidin-4-ylpyrazol-4-yl)-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidine-5-carbonitrile
CID 178013074
6-(difluoromethoxy)-2-[4-[4-(dimethylamino)-2-oxopiperidin-1-yl]anilino]-8-[(1R,2R)-2-hydroxy-2-methylcyclopentyl]pyrido[2,3-d]pyrimidin-7-one
CID 167214231
4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 170790883
6-[5-chloro-2-[4-[4-(dimethylamino)piperidin-1-yl]-3-fluoroanilino]pyrimidin-4-yl]-8-fluoro-4-propan-2-yl-1,4-benzoxazin-3-one
CID 139409678
3-(2,6-dichlorophenyl)-7-[4-[4-(dimethylamino)piperidin-1-yl]-3-pyrrol-1-ylanilino]-2H-pyrimido[5,4-e][1,3]oxazin-4-one
CID 138531048

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CN(C)[C@H]1CCN(c2ccc(Nc3ncc(Cl)c(-c4cn(-c5ccc(C#N)cc5Cl)nc4Cl)n3)cc2)C(=O)C1.
What is the InChIKey of 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?
The InChIKey is GYXZMPRCSSPVSU-IBGZPJMESA-N. The full InChI is InChI=1S/C27H23Cl3N8O/c1-36(2)19-9-10-37(24(39)12-19)18-6-4-17(5-7-18)33-27-32-14-22(29)25(34-27)20-15-38(35-26(20)30)23-8-3-16(13-31)11-21(23)28/h3-8,11,14-15,19H,9-10,12H2,1-2H3,(H,32,33,34)/t19-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 581.90 g/mol, XLogP of 5.96, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 178013083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).