4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile

C28H26ClN7O2 — CID 157319575

IUPAC4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile
SMILESCc1nnc(C2CCN(c3ccc(Nc4ncc(Cl)c(-c5ccc(C(=O)CCC#N)cc5)n4)cc3)CC2)o1
InChIInChI=1S/C28H26ClN7O2/c1-18-34-35-27(38-18)21-12-15-36(16-13-21)23-10-8-22(9-11-23)32-28-31-17-24(29)26(33-28)20-6-4-19(5-7-20)25(37)3-2-14-30/h4-11,17,21H,2-3,12-13,15-16H2,1H3,(H,31,32,33)
InChIKeyBDZRRYMHYFAUTF-UHFFFAOYSA-N
MW528.02 g/mol
LogP6.10
Rot. Bonds8

About 4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile

4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile (PubChem CID 157319575) has the molecular formula C28H26ClN7O2 and a molecular weight of 528.02 g/mol. Its IUPAC name is 4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile.

Molecular Properties

Compound Name4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile
PubChem CID157319575
Molecular FormulaC28H26ClN7O2
Molecular Weight528.02 g/mol
Exact Mass527.18
IUPAC Name4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile
SMILESCc1nnc(C2CCN(c3ccc(Nc4ncc(Cl)c(-c5ccc(C(=O)CCC#N)cc5)n4)cc3)CC2)o1
InChIInChI=1S/C28H26ClN7O2/c1-18-34-35-27(38-18)21-12-15-36(16-13-21)23-10-8-22(9-11-23)32-28-31-17-24(29)26(33-28)20-6-4-19(5-7-20)25(37)3-2-14-30/h4-11,17,21H,2-3,12-13,15-16H2,1H3,(H,31,32,33)
InChIKeyBDZRRYMHYFAUTF-UHFFFAOYSA-N
XLogP6.10
TPSA120.83 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.02
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-[5-chloro-2-[4-(3-oxomorpholin-4-yl)anilino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 170790883
4-[4-[2-[[1-[1-(1-hydroxycyclopropanecarbonyl)piperidin-4-yl]pyrazol-4-yl]amino]-5-methylpyrimidin-4-yl]phenyl]-4-oxobutanenitrile
CID 167618071
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 154927982
(2R)-4-[4-[5-chloro-2-[[1-(2-cyanoethyl)pyrazol-4-yl]amino]pyrimidin-4-yl]phenyl]-2-ethyl-4-oxobutanenitrile
CID 167633796
4-[(5-chloro-4-phenylpyrimidin-2-yl)amino]benzamide
CID 117073988
N-(2,6-dimethylphenyl)-4-[[5-methyl-4-(4-morpholin-4-ylphenyl)pyrimidin-2-yl]amino]benzamide
CID 72725627
(2R)-1-[4-[2-[4-(4-ethylpiperazin-1-yl)anilino]-5-methylpyrimidin-4-yl]phenyl]pyrrolidine-2-carboxamide
CID 69022655
4-[5-chloro-2-[(4-morpholin-4-ylphenyl)methyl]pyrimidin-4-yl]-N-(cyanomethyl)benzamide
CID 159699553
ethyl 1-[4-[[5-chloro-4-[methyl-[(2S)-oxolan-2-yl]amino]pyrimidin-2-yl]amino]phenyl]piperidine-4-carboxylate
CID 121410373
4-[5-chloro-2-[[1-(1-methylpiperidin-4-yl)pyrazol-4-yl]amino]pyrimidin-4-yl]-N-(1-cyanoethyl)benzamide
CID 175144382
1-[3-[5-chloro-2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]phenyl]but-3-en-2-one
CID 147633581
N-(2-cyanoethyl)-4-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]benzamide
CID 90875242

Frequently Asked Questions

What is the IUPAC name of 4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile?
The IUPAC name of 4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile (CID 157319575) is 4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile.
What is the SMILES notation for 4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile?
The canonical SMILES for 4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile is Cc1nnc(C2CCN(c3ccc(Nc4ncc(Cl)c(-c5ccc(C(=O)CCC#N)cc5)n4)cc3)CC2)o1.
What is the InChIKey of 4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile?
The InChIKey is BDZRRYMHYFAUTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26ClN7O2/c1-18-34-35-27(38-18)21-12-15-36(16-13-21)23-10-8-22(9-11-23)32-28-31-17-24(29)26(33-28)20-6-4-19(5-7-20)25(37)3-2-14-30/h4-11,17,21H,2-3,12-13,15-16H2,1H3,(H,31,32,33).
What are the key properties of 4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile?
4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile has a molecular weight of 528.02 g/mol, XLogP of 6.10, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[5-chloro-2-[4-[4-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]anilino]pyrimidin-4-yl]phenyl]-4-oxobutanenitrile is sourced from PubChem (CID 157319575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).