5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide

C32H25N9OS — CID 67160545

About 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide

5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide (PubChem CID 67160545) has the molecular formula C32H25N9OS and a molecular weight of 583.68 g/mol. Its IUPAC name is 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 67160545
• Molecular Formula: C32H25N9OS
• Molecular Weight: 583.68 g/mol
• Exact Mass: 583.19
• IUPAC Name: 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
• SMILES: Cc1ccc(C(=O)Nc2cccc(-c3nc4ccccn4c3-c3ccnc(Nc4cccc(Cn5cncn5)c4)n3)c2)s1
• InChI: InChI=1S/C32H25N9OS/c1-21-11-12-27(43-21)31(42)36-25-9-5-7-23(17-25)29-30(41-15-3-2-10-28(41)39-29)26-13-14-34-32(38-26)37-24-8-4-6-22(16-24)18-40-20-33-19-35-40/h2-17,19-20H,18H2,1H3,(H,36,42)(H,34,37,38)
• InChIKey: TUXMGXROWDBSGP-UHFFFAOYSA-N
• XLogP: 6.46
• TPSA: 114.92 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.68
LogP ≤ 5	6.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide (CID 67160545) is 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide is Cc1ccc(C(=O)Nc2cccc(-c3nc4ccccn4c3-c3ccnc(Nc4cccc(Cn5cncn5)c4)n3)c2)s1.

What is the InChIKey of 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is TUXMGXROWDBSGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H25N9OS/c1-21-11-12-27(43-21)31(42)36-25-9-5-7-23(17-25)29-30(41-15-3-2-10-28(41)39-29)26-13-14-34-32(38-26)37-24-8-4-6-22(16-24)18-40-20-33-19-35-40/h2-17,19-20H,18H2,1H3,(H,36,42)(H,34,37,38).

What are the key properties of 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?

5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 583.68 g/mol, XLogP of 6.46, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-N-[3-[3-[2-[3-(1,2,4-triazol-1-ylmethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 67160545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).