4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile

C25H16ClN5O — CID 162669189

IUPAC4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIInChI=1S/C25H16ClN5O/c26-22-13-19(18-5-1-16(14-27)2-6-18)7-10-21(22)24(32)23-11-12-29-25(31-23)30-20-8-3-17(15-28)4-9-20/h1-13,24,32H,(H,29,30,31)/t24-/m1/s1
InChIKeyLRGUYOVPBIAHKP-XMMPIXPASA-N
MW437.89 g/mol
LogP5.37
Rot. Bonds5

About 4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile

4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile (PubChem CID 162669189) has the molecular formula C25H16ClN5O and a molecular weight of 437.89 g/mol. Its IUPAC name is 4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
PubChem CID162669189
Molecular FormulaC25H16ClN5O
Molecular Weight437.89 g/mol
Exact Mass437.10
IUPAC Name4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile
SMILESN#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1
InChIInChI=1S/C25H16ClN5O/c26-22-13-19(18-5-1-16(14-27)2-6-18)7-10-21(22)24(32)23-11-12-29-25(31-23)30-20-8-3-17(15-28)4-9-20/h1-13,24,32H,(H,29,30,31)/t24-/m1/s1
InChIKeyLRGUYOVPBIAHKP-XMMPIXPASA-N
XLogP5.37
TPSA105.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.89
LogP ≤ 55.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]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

4-[4-[(S)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]-3-methoxyphenyl]benzonitrile
CID 162672005
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]benzonitrile
CID 155924359
4-[cyano-[2-(4-cyanoanilino)pyrimidin-4-yl]methyl]-3-fluorobenzonitrile
CID 155924358
4-[[2-(4-cyanoanilino)pyrimidin-4-yl]-(cyclopropylamino)methyl]benzonitrile
CID 90681301
4-[[4-[(2-chlorophenyl)-(cyclopropylamino)methyl]pyrimidin-2-yl]amino]benzonitrile
CID 90681303
2-chloro-4-[[2-(4-cyanoanilino)pyrimidin-4-yl]amino]benzonitrile
CID 151724469
4-[[4-(2,5-dichloroanilino)pyrimidin-2-yl]amino]benzonitrile
CID 112906674
4-[4-[2-(4-cyanoanilino)pyrimidin-4-yl]oxy-3-(trifluoromethyl)phenyl]benzonitrile
CID 155561673
4-[(4-formylpyrimidin-2-yl)amino]benzonitrile
CID 175239360
N-(4-cyanophenyl)-2-(3,5-dichloroanilino)pyrimidine-4-carboxamide
CID 109318737

Frequently Asked Questions

What is the IUPAC name of 4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile?
The IUPAC name of 4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile (CID 162669189) is 4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile is N#Cc1ccc(Nc2nccc([C@H](O)c3ccc(-c4ccc(C#N)cc4)cc3Cl)n2)cc1.
What is the InChIKey of 4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile?
The InChIKey is LRGUYOVPBIAHKP-XMMPIXPASA-N. The full InChI is InChI=1S/C25H16ClN5O/c26-22-13-19(18-5-1-16(14-27)2-6-18)7-10-21(22)24(32)23-11-12-29-25(31-23)30-20-8-3-17(15-28)4-9-20/h1-13,24,32H,(H,29,30,31)/t24-/m1/s1.
What are the key properties of 4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile?
4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile has a molecular weight of 437.89 g/mol, XLogP of 5.37, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-chloro-4-[(R)-[2-(4-cyanoanilino)pyrimidin-4-yl]-hydroxymethyl]phenyl]benzonitrile is sourced from PubChem (CID 162669189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).