3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide

C28H29Cl2N7O2 — CID 169148032

About 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide

3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide (PubChem CID 169148032) has the molecular formula C28H29Cl2N7O2 and a molecular weight of 566.49 g/mol. Its IUPAC name is 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide.

Molecular Properties

• Compound Name: 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide
• PubChem CID: 169148032
• Molecular Formula: C28H29Cl2N7O2
• Molecular Weight: 566.49 g/mol
• Exact Mass: 565.18
• IUPAC Name: 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide
• SMILES: CNC(=O)CCN(C)c1cc(N2CC(CC(N)=O)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1
• InChI: InChI=1S/C28H29Cl2N7O2/c1-32-24(39)11-12-35(2)23-14-25(36-15-17(16-36)13-22(31)38)37-28(33-23)26(18-7-9-19(29)10-8-18)27(34-37)20-5-3-4-6-21(20)30/h3-10,14,17H,11-13,15-16H2,1-2H3,(H2,31,38)(H,32,39)
• InChIKey: JOKRMTGNQZWARI-UHFFFAOYSA-N
• XLogP: 4.25
• TPSA: 108.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.49
LogP ≤ 5	4.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide?

The IUPAC name of 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide (CID 169148032) is 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide.

What is the SMILES notation for 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide?

The canonical SMILES for 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide is CNC(=O)CCN(C)c1cc(N2CC(CC(N)=O)C2)n2nc(-c3ccccc3Cl)c(-c3ccc(Cl)cc3)c2n1.

What is the InChIKey of 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide?

The InChIKey is JOKRMTGNQZWARI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29Cl2N7O2/c1-32-24(39)11-12-35(2)23-14-25(36-15-17(16-36)13-22(31)38)37-28(33-23)26(18-7-9-19(29)10-8-18)27(34-37)20-5-3-4-6-21(20)30/h3-10,14,17H,11-13,15-16H2,1-2H3,(H2,31,38)(H,32,39).

What are the key properties of 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide?

3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide has a molecular weight of 566.49 g/mol, XLogP of 4.25, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[7-[3-(2-amino-2-oxoethyl)azetidin-1-yl]-2-(2-chlorophenyl)-3-(4-chlorophenyl)pyrazolo[1,5-a]pyrimidin-5-yl]-methylamino]-N-methylpropanamide is sourced from PubChem (CID 169148032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).