N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide

C33H27N7O2 — CID 67161490

About N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide

N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide (PubChem CID 67161490) has the molecular formula C33H27N7O2 and a molecular weight of 553.63 g/mol. Its IUPAC name is N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide.

Molecular Properties

• Compound Name: N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide
• PubChem CID: 67161490
• Molecular Formula: C33H27N7O2
• Molecular Weight: 553.63 g/mol
• Exact Mass: 553.22
• IUPAC Name: N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide
• SMILES: NC(=O)Cc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4ccccn34)n2)c1
• InChI: InChI=1S/C33H27N7O2/c34-28(41)19-23-10-6-12-25(18-23)37-33-35-16-15-27(38-33)32-31(39-29-14-4-5-17-40(29)32)24-11-7-13-26(21-24)36-30(42)20-22-8-2-1-3-9-22/h1-18,21H,19-20H2,(H2,34,41)(H,36,42)(H,35,37,38)
• InChIKey: XMKZSHKUBBCBEK-UHFFFAOYSA-N
• XLogP: 5.41
• TPSA: 127.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.63
LogP ≤ 5	5.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide?

The IUPAC name of N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide (CID 67161490) is N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide.

What is the SMILES notation for N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide?

The canonical SMILES for N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide is NC(=O)Cc1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4ccccn34)n2)c1.

What is the InChIKey of N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide?

The InChIKey is XMKZSHKUBBCBEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H27N7O2/c34-28(41)19-23-10-6-12-25(18-23)37-33-35-16-15-27(38-33)32-31(39-29-14-4-5-17-40(29)32)24-11-7-13-26(21-24)36-30(42)20-22-8-2-1-3-9-22/h1-18,21H,19-20H2,(H2,34,41)(H,36,42)(H,35,37,38).

What are the key properties of N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide?

N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide has a molecular weight of 553.63 g/mol, XLogP of 5.41, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-[2-[3-(2-amino-2-oxoethyl)anilino]pyrimidin-4-yl]imidazo[1,2-a]pyridin-2-yl]phenyl]-2-phenylacetamide is sourced from PubChem (CID 67161490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).