N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide

C32H27N7OS — CID 67161224

About N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide

N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide (PubChem CID 67161224) has the molecular formula C32H27N7OS and a molecular weight of 557.68 g/mol. Its IUPAC name is N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
• PubChem CID: 67161224
• Molecular Formula: C32H27N7OS
• Molecular Weight: 557.68 g/mol
• Exact Mass: 557.20
• IUPAC Name: N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide
• SMILES: O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(C4CCNC4)cc3)n2)c1)c1cccs1
• InChI: InChI=1S/C32H27N7OS/c40-31(27-7-4-18-41-27)35-25-6-3-5-22(19-25)29-30(39-17-2-1-8-28(39)38-29)26-14-16-34-32(37-26)36-24-11-9-21(10-12-24)23-13-15-33-20-23/h1-12,14,16-19,23,33H,13,15,20H2,(H,35,40)(H,34,36,37)
• InChIKey: LXYLEJDRAMGMCA-UHFFFAOYSA-N
• XLogP: 6.59
• TPSA: 96.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.68
LogP ≤ 5	6.59
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?

The IUPAC name of N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide (CID 67161224) is N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide.

What is the SMILES notation for N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?

The canonical SMILES for N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide is O=C(Nc1cccc(-c2nc3ccccn3c2-c2ccnc(Nc3ccc(C4CCNC4)cc3)n2)c1)c1cccs1.

What is the InChIKey of N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?

The InChIKey is LXYLEJDRAMGMCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27N7OS/c40-31(27-7-4-18-41-27)35-25-6-3-5-22(19-25)29-30(39-17-2-1-8-28(39)38-29)26-14-16-34-32(37-26)36-24-11-9-21(10-12-24)23-13-15-33-20-23/h1-12,14,16-19,23,33H,13,15,20H2,(H,35,40)(H,34,36,37).

What are the key properties of N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide?

N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide has a molecular weight of 557.68 g/mol, XLogP of 6.59, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-(4-pyrrolidin-3-ylanilino)pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]thiophene-2-carboxamide is sourced from PubChem (CID 67161224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).