4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile

C26H19N5O2 — CID 162672005

IUPAC4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile
SMILESCOc1cc(-c2ccc(C#N)cc2)ccc1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H19N5O2/c1-33-24-14-20(19-6-2-17(15-27)3-7-19)8-11-22(24)25(32)23-12-13-29-26(31-23)30-21-9-4-18(16-28)5-10-21/h2-14,25,32H,1H3,(H,29,30,31)/t25-/m0/s1
InChIKeyUHMLHIRSNCDVOO-VWLOTQADSA-N
MW433.47 g/mol
LogP4.72
Rot. Bonds6

About 4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile

4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile (PubChem CID 162672005) has the molecular formula C26H19N5O2 and a molecular weight of 433.47 g/mol. Its IUPAC name is 4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile.

Molecular Properties

Compound Name4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile
PubChem CID162672005
Molecular FormulaC26H19N5O2
Molecular Weight433.47 g/mol
Exact Mass433.15
IUPAC Name4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile
SMILESCOc1cc(-c2ccc(C#N)cc2)ccc1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1
InChIInChI=1S/C26H19N5O2/c1-33-24-14-20(19-6-2-17(15-27)3-7-19)8-11-22(24)25(32)23-12-13-29-26(31-23)30-21-9-4-18(16-28)5-10-21/h2-14,25,32H,1H3,(H,29,30,31)/t25-/m0/s1
InChIKeyUHMLHIRSNCDVOO-VWLOTQADSA-N
XLogP4.72
TPSA114.85 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.47
LogP ≤ 54.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
CID 162669189
4-[4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-(trifluoromethyl)phenyl]benzonitrile
CID 162669171
4-[[4-[hydroxy-(3-methylphenyl)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 56675188
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
CID 155924358
4-[[4-[(3-methoxyphenyl)-nitrosomethyl]pyrimidin-2-yl]amino]benzonitrile
CID 91462523
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]benzonitrile
CID 155924359
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
CID 155561673
2-(4-cyanoanilino)-N-(3,4-dimethoxyphenyl)pyrimidine-4-carboxamide
CID 109318102
N-(4-cyanophenyl)-2-(3,4-dimethoxyanilino)pyrimidine-4-carboxamide
CID 109318088
4-(3,4-dimethoxyphenyl)benzonitrile
CID 11195791
4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
CID 90681301
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile?
The IUPAC name of 4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile (CID 162672005) is 4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile.
What is the SMILES notation for 4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile?
The canonical SMILES for 4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile is COc1cc(-c2ccc(C#N)cc2)ccc1[C@H](O)c1ccnc(Nc2ccc(C#N)cc2)n1.
What is the InChIKey of 4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile?
The InChIKey is UHMLHIRSNCDVOO-VWLOTQADSA-N. The full InChI is InChI=1S/C26H19N5O2/c1-33-24-14-20(19-6-2-17(15-27)3-7-19)8-11-22(24)25(32)23-12-13-29-26(31-23)30-21-9-4-18(16-28)5-10-21/h2-14,25,32H,1H3,(H,29,30,31)/t25-/m0/s1.
What are the key properties of 4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile?
4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile has a molecular weight of 433.47 g/mol, XLogP of 4.72, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile is sourced from PubChem (CID 162672005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).