(3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide

C27H22N8O2 — CID 162443899

IUPAC(3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide
SMILESCn1cc(Nc2ncc(C#Cc3cccc(NC(=O)N4OCC[C@H]4c4ccc(C#N)cc4)c3)cn2)cn1
InChIInChI=1S/C27H22N8O2/c1-34-18-24(17-31-34)32-26-29-15-21(16-30-26)6-5-19-3-2-4-23(13-19)33-27(36)35-25(11-12-37-35)22-9-7-20(14-28)8-10-22/h2-4,7-10,13,15-18,25H,11-12H2,1H3,(H,33,36)(H,29,30,32)/t25-/m0/s1
InChIKeyWYJMMSFEZJFFMA-VWLOTQADSA-N
MW490.53 g/mol
LogP4.14
Rot. Bonds4

About (3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide

(3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide (PubChem CID 162443899) has the molecular formula C27H22N8O2 and a molecular weight of 490.53 g/mol. Its IUPAC name is (3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide.

Molecular Properties

Compound Name(3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide
PubChem CID162443899
Molecular FormulaC27H22N8O2
Molecular Weight490.53 g/mol
Exact Mass490.19
IUPAC Name(3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide
SMILESCn1cc(Nc2ncc(C#Cc3cccc(NC(=O)N4OCC[C@H]4c4ccc(C#N)cc4)c3)cn2)cn1
InChIInChI=1S/C27H22N8O2/c1-34-18-24(17-31-34)32-26-29-15-21(16-30-26)6-5-19-3-2-4-23(13-19)33-27(36)35-25(11-12-37-35)22-9-7-20(14-28)8-10-22/h2-4,7-10,13,15-18,25H,11-12H2,1H3,(H,33,36)(H,29,30,32)/t25-/m0/s1
InChIKeyWYJMMSFEZJFFMA-VWLOTQADSA-N
XLogP4.14
TPSA120.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.53
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide with MolForge

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Related Compounds

(3S)-3-(2-fluoro-3-methylphenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide
CID 162443933
(3S)-N-[3-[2-[2-[(6-methoxy-2-methyl-3-oxo-1H-isoindol-5-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
CID 162443887
(3S)-N-(3-ethynylphenyl)-3-phenyl-1,2-oxazolidine-2-carboxamide
CID 154648413
N,3-diphenyl-1,2-oxazolidine-2-carboxamide
CID 154595659
(3S)-N-[3-[2-[8-[(2-methyl-1,3-benzoxazol-5-yl)amino]imidazo[1,2-a]pyridin-3-yl]ethynyl]phenyl]-3-phenyl-1,2-oxazolidine-2-carboxamide
CID 162443961
2-(3-cyanoanilino)-N-cyclopentylpyrimidine-5-carboxamide
CID 109249705
1-(3-cyanophenyl)-3-[2-hydroxy-2-(1-methylpyrazol-4-yl)propyl]urea
CID 111457911
2-(3-acetylanilino)-N-(4-cyanophenyl)pyrimidine-5-carboxamide
CID 109270091
3-[[(1-methylpyrazol-4-yl)amino]methyl]benzonitrile
CID 43534977
N-(3-cyanophenyl)-1-methylimidazole-4-carboxamide
CID 113264926
2-(3-cyanoanilino)-N-(oxolan-2-ylmethyl)pyrimidine-5-carboxamide
CID 109252493
N-(3-cyanophenyl)-2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)pyrrolidin-1-yl]acetamide
CID 51172231

Frequently Asked Questions

What is the IUPAC name of (3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide?
The IUPAC name of (3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide (CID 162443899) is (3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide.
What is the SMILES notation for (3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide?
The canonical SMILES for (3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide is Cn1cc(Nc2ncc(C#Cc3cccc(NC(=O)N4OCC[C@H]4c4ccc(C#N)cc4)c3)cn2)cn1.
What is the InChIKey of (3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide?
The InChIKey is WYJMMSFEZJFFMA-VWLOTQADSA-N. The full InChI is InChI=1S/C27H22N8O2/c1-34-18-24(17-31-34)32-26-29-15-21(16-30-26)6-5-19-3-2-4-23(13-19)33-27(36)35-25(11-12-37-35)22-9-7-20(14-28)8-10-22/h2-4,7-10,13,15-18,25H,11-12H2,1H3,(H,33,36)(H,29,30,32)/t25-/m0/s1.
What are the key properties of (3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide?
(3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide has a molecular weight of 490.53 g/mol, XLogP of 4.14, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-(4-cyanophenyl)-N-[3-[2-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-5-yl]ethynyl]phenyl]-1,2-oxazolidine-2-carboxamide is sourced from PubChem (CID 162443899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).