N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide

C27H25ClN8O2 — CID 11756730

About N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide

N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide (PubChem CID 11756730) has the molecular formula C27H25ClN8O2 and a molecular weight of 529.00 g/mol. Its IUPAC name is N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide.

Molecular Properties

• Compound Name: N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide
• PubChem CID: 11756730
• Molecular Formula: C27H25ClN8O2
• Molecular Weight: 529.00 g/mol
• Exact Mass: 528.18
• IUPAC Name: N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide
• SMILES: CC(=O)Nc1nc(=O)n(CC(C)C)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(C#N)cn3C)c12
• InChI: InChI=1S/C27H25ClN8O2/c1-15(2)12-35-26-23(25(31-16(3)37)32-27(35)38)24(22-9-17(11-29)13-34(22)4)36(33-26)14-18-7-8-30-21-6-5-19(28)10-20(18)21/h5-10,13,15H,12,14H2,1-4H3,(H,31,32,37,38)
• InChIKey: BOOAUMLQBYWQTH-UHFFFAOYSA-N
• XLogP: 4.33
• TPSA: 123.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.00
LogP ≤ 5	4.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide?

The IUPAC name of N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide (CID 11756730) is N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide.

What is the SMILES notation for N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide?

The canonical SMILES for N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide is CC(=O)Nc1nc(=O)n(CC(C)C)c2nn(Cc3ccnc4ccc(Cl)cc34)c(-c3cc(C#N)cn3C)c12.

What is the InChIKey of N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide?

The InChIKey is BOOAUMLQBYWQTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN8O2/c1-15(2)12-35-26-23(25(31-16(3)37)32-27(35)38)24(22-9-17(11-29)13-34(22)4)36(33-26)14-18-7-8-30-21-6-5-19(28)10-20(18)21/h5-10,13,15H,12,14H2,1-4H3,(H,31,32,37,38).

What are the key properties of N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide?

N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide has a molecular weight of 529.00 g/mol, XLogP of 4.33, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(6-chloroquinolin-4-yl)methyl]-3-(4-cyano-1-methylpyrrol-2-yl)-7-(2-methylpropyl)-6-oxopyrazolo[3,4-d]pyrimidin-4-yl]acetamide is sourced from PubChem (CID 11756730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).