2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile

C24H22ClN9O2 — CID 58980901

About 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile

2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile (PubChem CID 58980901) has the molecular formula C24H22ClN9O2 and a molecular weight of 503.95 g/mol. Its IUPAC name is 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile.

Molecular Properties

• Compound Name: 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile
• PubChem CID: 58980901
• Molecular Formula: C24H22ClN9O2
• Molecular Weight: 503.95 g/mol
• Exact Mass: 503.16
• IUPAC Name: 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile
• SMILES: CC(C)Cn1c(=O)n(CC#N)c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21
• InChI: InChI=1S/C24H22ClN9O2/c1-14(2)11-33-21-19(23(35)32(9-7-26)24(33)36)20(22-29-28-13-31(22)3)34(30-21)12-15-6-8-27-18-5-4-16(25)10-17(15)18/h4-6,8,10,13-14H,9,11-12H2,1-3H3
• InChIKey: SCSSVZQMALFYDS-UHFFFAOYSA-N
• XLogP: 2.58
• TPSA: 129.21 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.95
LogP ≤ 5	2.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile?

The IUPAC name of 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile (CID 58980901) is 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile.

What is the SMILES notation for 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile?

The canonical SMILES for 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile is CC(C)Cn1c(=O)n(CC#N)c(=O)c2c(-c3nncn3C)n(Cc3ccnc4ccc(Cl)cc34)nc21.

What is the InChIKey of 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile?

The InChIKey is SCSSVZQMALFYDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClN9O2/c1-14(2)11-33-21-19(23(35)32(9-7-26)24(33)36)20(22-29-28-13-31(22)3)34(30-21)12-15-6-8-27-18-5-4-16(25)10-17(15)18/h4-6,8,10,13-14H,9,11-12H2,1-3H3.

What are the key properties of 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile?

2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile has a molecular weight of 503.95 g/mol, XLogP of 2.58, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(6-chloroquinolin-4-yl)methyl]-7-(2-methylpropyl)-3-(4-methyl-1,2,4-triazol-3-yl)-4,6-dioxopyrazolo[3,4-d]pyrimidin-5-yl]acetonitrile is sourced from PubChem (CID 58980901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).