3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

C27H23ClN8 — CID 171812581

IUPAC3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCn1cnnc1C1CCN(c2c(C#N)cccc2-c2cnc3nc(-c4cccc(Cl)c4)ccn23)CC1
InChIInChI=1S/C27H23ClN8/c1-34-17-31-33-26(34)18-8-11-35(12-9-18)25-20(15-29)5-3-7-22(25)24-16-30-27-32-23(10-13-36(24)27)19-4-2-6-21(28)14-19/h2-7,10,13-14,16-18H,8-9,11-12H2,1H3
InChIKeyKCFSSUNADZHJFH-UHFFFAOYSA-N
MW494.99 g/mol
LogP5.10
Rot. Bonds4

About 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile

3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (PubChem CID 171812581) has the molecular formula C27H23ClN8 and a molecular weight of 494.99 g/mol. Its IUPAC name is 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
PubChem CID171812581
Molecular FormulaC27H23ClN8
Molecular Weight494.99 g/mol
Exact Mass494.17
IUPAC Name3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile
SMILESCn1cnnc1C1CCN(c2c(C#N)cccc2-c2cnc3nc(-c4cccc(Cl)c4)ccn23)CC1
InChIInChI=1S/C27H23ClN8/c1-34-17-31-33-26(34)18-8-11-35(12-9-18)25-20(15-29)5-3-7-22(25)24-16-30-27-32-23(10-13-36(24)27)19-4-2-6-21(28)14-19/h2-7,10,13-14,16-18H,8-9,11-12H2,1H3
InChIKeyKCFSSUNADZHJFH-UHFFFAOYSA-N
XLogP5.10
TPSA87.93 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.99
LogP ≤ 55.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-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 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The IUPAC name of 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile (CID 171812581) is 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile.
What is the SMILES notation for 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The canonical SMILES for 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is Cn1cnnc1C1CCN(c2c(C#N)cccc2-c2cnc3nc(-c4cccc(Cl)c4)ccn23)CC1.
What is the InChIKey of 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
The InChIKey is KCFSSUNADZHJFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23ClN8/c1-34-17-31-33-26(34)18-8-11-35(12-9-18)25-20(15-29)5-3-7-22(25)24-16-30-27-32-23(10-13-36(24)27)19-4-2-6-21(28)14-19/h2-7,10,13-14,16-18H,8-9,11-12H2,1H3.
What are the key properties of 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile?
3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile has a molecular weight of 494.99 g/mol, XLogP of 5.10, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[7-(3-chlorophenyl)imidazo[1,2-a]pyrimidin-3-yl]-2-[4-(4-methyl-1,2,4-triazol-3-yl)piperidin-1-yl]benzonitrile is sourced from PubChem (CID 171812581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).