5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide

C26H26ClN7O5S — CID 44577769

About 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide (PubChem CID 44577769) has the molecular formula C26H26ClN7O5S and a molecular weight of 584.06 g/mol. Its IUPAC name is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide.

Molecular Properties

• Compound Name: 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide
• PubChem CID: 44577769
• Molecular Formula: C26H26ClN7O5S
• Molecular Weight: 584.06 g/mol
• Exact Mass: 583.14
• IUPAC Name: 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide
• SMILES: CONS(=O)(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1
• InChI: InChI=1S/C26H26ClN7O5S/c1-31-14-18(40(37,38)30-39-3)11-21(31)23-22-24(33(12-15-4-5-15)26(36)32(2)25(22)35)29-34(23)13-16-8-9-28-20-7-6-17(27)10-19(16)20/h6-11,14-15,30H,4-5,12-13H2,1-3H3
• InChIKey: XBLHUPJKCRIOMD-UHFFFAOYSA-N
• XLogP: 2.40
• TPSA: 135.04 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.06
LogP ≤ 5	2.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide?

The IUPAC name of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide (CID 44577769) is 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide.

What is the SMILES notation for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide?

The canonical SMILES for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide is CONS(=O)(=O)c1cc(-c2c3c(=O)n(C)c(=O)n(CC4CC4)c3nn2Cc2ccnc3ccc(Cl)cc23)n(C)c1.

What is the InChIKey of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide?

The InChIKey is XBLHUPJKCRIOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26ClN7O5S/c1-31-14-18(40(37,38)30-39-3)11-21(31)23-22-24(33(12-15-4-5-15)26(36)32(2)25(22)35)29-34(23)13-16-8-9-28-20-7-6-17(27)10-19(16)20/h6-11,14-15,30H,4-5,12-13H2,1-3H3.

What are the key properties of 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide?

5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide has a molecular weight of 584.06 g/mol, XLogP of 2.40, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[(6-chloroquinolin-4-yl)methyl]-7-(cyclopropylmethyl)-5-methyl-4,6-dioxopyrazolo[3,4-d]pyrimidin-3-yl]-N-methoxy-1-methylpyrrole-3-sulfonamide is sourced from PubChem (CID 44577769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).