N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

C34H34N6O2 — CID 74395988

About N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide

N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (PubChem CID 74395988) has the molecular formula C34H34N6O2 and a molecular weight of 558.69 g/mol. Its IUPAC name is N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
• PubChem CID: 74395988
• Molecular Formula: C34H34N6O2
• Molecular Weight: 558.69 g/mol
• Exact Mass: 558.27
• IUPAC Name: N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide
• SMILES: CC(C)(C)C(NC(=O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1)C(=O)N1CCC1
• InChI: InChI=1S/C34H34N6O2/c1-33(2,3)29(31(42)39-16-5-17-39)38-30(41)23-9-7-22(8-10-23)25-19-36-32-37-20-28(40(32)21-25)34(13-14-34)26-11-12-27-24(18-26)6-4-15-35-27/h4,6-12,15,18-21,29H,5,13-14,16-17H2,1-3H3,(H,38,41)
• InChIKey: RQELFSMCBDBRRV-UHFFFAOYSA-N
• XLogP: 5.40
• TPSA: 92.49 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.69
LogP ≤ 5	5.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?

The IUPAC name of N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide (CID 74395988) is N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide.

What is the SMILES notation for N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?

The canonical SMILES for N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is CC(C)(C)C(NC(=O)c1ccc(-c2cnc3ncc(C4(c5ccc6ncccc6c5)CC4)n3c2)cc1)C(=O)N1CCC1.

What is the InChIKey of N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?

The InChIKey is RQELFSMCBDBRRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H34N6O2/c1-33(2,3)29(31(42)39-16-5-17-39)38-30(41)23-9-7-22(8-10-23)25-19-36-32-37-20-28(40(32)21-25)34(13-14-34)26-11-12-27-24(18-26)6-4-15-35-27/h4,6-12,15,18-21,29H,5,13-14,16-17H2,1-3H3,(H,38,41).

What are the key properties of N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide?

N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide has a molecular weight of 558.69 g/mol, XLogP of 5.40, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[1-(azetidin-1-yl)-3,3-dimethyl-1-oxobutan-2-yl]-4-[3-(1-quinolin-6-ylcyclopropyl)imidazo[1,2-a]pyrimidin-6-yl]benzamide is sourced from PubChem (CID 74395988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).