2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

C28H29N9O2 — CID 25222036

IUPAC2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)ccc1N1CCC(O)CC1
InChIInChI=1S/C28H29N9O2/c29-18-21-17-20(1-6-26(21)35-11-8-24(38)9-12-35)25-7-10-30-27(33-25)32-22-2-4-23(5-3-22)37-19-31-28(34-37)36-13-15-39-16-14-36/h1-7,10,17,19,24,38H,8-9,11-16H2,(H,30,32,33)
InChIKeyALWFPAMEAHDBQQ-UHFFFAOYSA-N
MW523.60 g/mol
LogP3.14
Rot. Bonds6

About 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile

2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 25222036) has the molecular formula C28H29N9O2 and a molecular weight of 523.60 g/mol. Its IUPAC name is 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID25222036
Molecular FormulaC28H29N9O2
Molecular Weight523.60 g/mol
Exact Mass523.24
IUPAC Name2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)ccc1N1CCC(O)CC1
InChIInChI=1S/C28H29N9O2/c29-18-21-17-20(1-6-26(21)35-11-8-24(38)9-12-35)25-7-10-30-27(33-25)32-22-2-4-23(5-3-22)37-19-31-28(34-37)36-13-15-39-16-14-36/h1-7,10,17,19,24,38H,8-9,11-16H2,(H,30,32,33)
InChIKeyALWFPAMEAHDBQQ-UHFFFAOYSA-N
XLogP3.14
TPSA128.25 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.60
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 25222036) is 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(N5CCOCC5)n4)cc3)n2)ccc1N1CCC(O)CC1.
What is the InChIKey of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is ALWFPAMEAHDBQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N9O2/c29-18-21-17-20(1-6-26(21)35-11-8-24(38)9-12-35)25-7-10-30-27(33-25)32-22-2-4-23(5-3-22)37-19-31-28(34-37)36-13-15-39-16-14-36/h1-7,10,17,19,24,38H,8-9,11-16H2,(H,30,32,33).
What are the key properties of 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 523.60 g/mol, XLogP of 3.14, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxypiperidin-1-yl)-5-[2-[4-(3-morpholin-4-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 25222036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).