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

C29H25N9O — CID 59588097

IUPAC3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCCC(O)C2)c1
InChIInChI=1S/C29H25N9O/c30-17-20-14-21(16-24(15-20)37-13-3-4-25(39)18-37)26-10-12-32-29(35-26)34-22-6-8-23(9-7-22)38-19-33-28(36-38)27-5-1-2-11-31-27/h1-2,5-12,14-16,19,25,39H,3-4,13,18H2,(H,32,34,35)
InChIKeyODQGRAXXJWXGQT-UHFFFAOYSA-N
MW515.58 g/mol
LogP4.36
Rot. Bonds6

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

3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (PubChem CID 59588097) has the molecular formula C29H25N9O and a molecular weight of 515.58 g/mol. Its IUPAC name is 3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
PubChem CID59588097
Molecular FormulaC29H25N9O
Molecular Weight515.58 g/mol
Exact Mass515.22
IUPAC Name3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile
SMILESN#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCCC(O)C2)c1
InChIInChI=1S/C29H25N9O/c30-17-20-14-21(16-24(15-20)37-13-3-4-25(39)18-37)26-10-12-32-29(35-26)34-22-6-8-23(9-7-22)38-19-33-28(36-38)27-5-1-2-11-31-27/h1-2,5-12,14-16,19,25,39H,3-4,13,18H2,(H,32,34,35)
InChIKeyODQGRAXXJWXGQT-UHFFFAOYSA-N
XLogP4.36
TPSA128.67 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500515.58
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile (CID 59588097) is 3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is N#Cc1cc(-c2ccnc(Nc3ccc(-n4cnc(-c5ccccn5)n4)cc3)n2)cc(N2CCCC(O)C2)c1.
What is the InChIKey of 3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
The InChIKey is ODQGRAXXJWXGQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N9O/c30-17-20-14-21(16-24(15-20)37-13-3-4-25(39)18-37)26-10-12-32-29(35-26)34-22-6-8-23(9-7-22)38-19-33-28(36-38)27-5-1-2-11-31-27/h1-2,5-12,14-16,19,25,39H,3-4,13,18H2,(H,32,34,35).
What are the key properties of 3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile?
3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile has a molecular weight of 515.58 g/mol, XLogP of 4.36, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-hydroxypiperidin-1-yl)-5-[2-[4-(3-pyridin-2-yl-1,2,4-triazol-1-yl)anilino]pyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 59588097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).