2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one

C24H22ClFN8O — CID 176755472

About 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one

2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (PubChem CID 176755472) has the molecular formula C24H22ClFN8O and a molecular weight of 492.95 g/mol. Its IUPAC name is 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.

Molecular Properties

• Compound Name: 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
• PubChem CID: 176755472
• Molecular Formula: C24H22ClFN8O
• Molecular Weight: 492.95 g/mol
• Exact Mass: 492.16
• IUPAC Name: 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one
• SMILES: Cc1ccc(Cn2cc(Cc3ncn(C)n3)c(=O)nc2Nc2cc3cn(C)nc3cc2Cl)cc1F
• InChI: InChI=1S/C24H22ClFN8O/c1-14-4-5-15(6-19(14)26)10-34-12-17(8-22-27-13-33(3)31-22)23(35)29-24(34)28-21-7-16-11-32(2)30-20(16)9-18(21)25/h4-7,9,11-13H,8,10H2,1-3H3,(H,28,29,35)
• InChIKey: FPTFUBZDWQCSFH-UHFFFAOYSA-N
• XLogP: 3.74
• TPSA: 95.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	492.95
LogP ≤ 5	3.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?

The IUPAC name of 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one (CID 176755472) is 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one.

What is the SMILES notation for 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?

The canonical SMILES for 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is Cc1ccc(Cn2cc(Cc3ncn(C)n3)c(=O)nc2Nc2cc3cn(C)nc3cc2Cl)cc1F.

What is the InChIKey of 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?

The InChIKey is FPTFUBZDWQCSFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClFN8O/c1-14-4-5-15(6-19(14)26)10-34-12-17(8-22-27-13-33(3)31-22)23(35)29-24(34)28-21-7-16-11-32(2)30-20(16)9-18(21)25/h4-7,9,11-13H,8,10H2,1-3H3,(H,28,29,35).

What are the key properties of 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one?

2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one has a molecular weight of 492.95 g/mol, XLogP of 3.74, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(6-chloro-2-methylindazol-5-yl)amino]-1-[(3-fluoro-4-methylphenyl)methyl]-5-[(1-methyl-1,2,4-triazol-3-yl)methyl]pyrimidin-4-one is sourced from PubChem (CID 176755472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).