1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

C25H25FN6O5S2 — CID 20799341

About 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea

1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (PubChem CID 20799341) has the molecular formula C25H25FN6O5S2 and a molecular weight of 572.64 g/mol. Its IUPAC name is 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

Molecular Properties

• Compound Name: 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
• PubChem CID: 20799341
• Molecular Formula: C25H25FN6O5S2
• Molecular Weight: 572.64 g/mol
• Exact Mass: 572.13
• IUPAC Name: 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea
• SMILES: O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1
• InChI: InChI=1S/C25H25FN6O5S2/c26-20-6-8-23(38-20)39(36,37)30-25(35)29-18-4-7-21(28-15-18)32-22(33)14-16-13-17(3-5-19(16)24(32)34)27-9-12-31-10-1-2-11-31/h3-8,13,15,27H,1-2,9-12,14H2,(H2,29,30,35)
• InChIKey: OUXXOVVJFPOSHS-UHFFFAOYSA-N
• XLogP: 3.03
• TPSA: 140.81 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	572.64
LogP ≤ 5	3.03
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

The IUPAC name of 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea (CID 20799341) is 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea.

What is the SMILES notation for 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

The canonical SMILES for 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is O=C(Nc1ccc(N2C(=O)Cc3cc(NCCN4CCCC4)ccc3C2=O)nc1)NS(=O)(=O)c1ccc(F)s1.

What is the InChIKey of 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

The InChIKey is OUXXOVVJFPOSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25FN6O5S2/c26-20-6-8-23(38-20)39(36,37)30-25(35)29-18-4-7-21(28-15-18)32-22(33)14-16-13-17(3-5-19(16)24(32)34)27-9-12-31-10-1-2-11-31/h3-8,13,15,27H,1-2,9-12,14H2,(H2,29,30,35).

What are the key properties of 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea?

1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea has a molecular weight of 572.64 g/mol, XLogP of 3.03, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[6-[1,3-dioxo-6-(2-pyrrolidin-1-ylethylamino)-4H-isoquinolin-2-yl]-3-pyridinyl]-3-(5-fluorothiophen-2-yl)sulfonylurea is sourced from PubChem (CID 20799341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).