N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide

C29H28FN5O5S — CID 88961402

About N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide

N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide (PubChem CID 88961402) has the molecular formula C29H28FN5O5S and a molecular weight of 577.64 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide
• PubChem CID: 88961402
• Molecular Formula: C29H28FN5O5S
• Molecular Weight: 577.64 g/mol
• Exact Mass: 577.18
• IUPAC Name: N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide
• SMILES: C#Cc1ccc(Nc2cc(=O)n(CC)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(NS(=O)(=O)C(C)C)c2)c(F)c1
• InChI: InChI=1S/C29H28FN5O5S/c1-5-18-10-13-23(22(30)14-18)31-24-16-25(36)33(6-2)27-26(24)28(37)35(20-11-12-20)29(38)34(27)21-9-7-8-19(15-21)32-41(39,40)17(3)4/h1,7-10,13-17,20,31-32H,6,11-12H2,2-4H3
• InChIKey: AKUIDAXDGZLWQO-UHFFFAOYSA-N
• XLogP: 3.68
• TPSA: 124.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.64
LogP ≤ 5	3.68
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide?

The IUPAC name of N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide (CID 88961402) is N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide.

What is the SMILES notation for N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide?

The canonical SMILES for N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide is C#Cc1ccc(Nc2cc(=O)n(CC)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(NS(=O)(=O)C(C)C)c2)c(F)c1.

What is the InChIKey of N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide?

The InChIKey is AKUIDAXDGZLWQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN5O5S/c1-5-18-10-13-23(22(30)14-18)31-24-16-25(36)33(6-2)27-26(24)28(37)35(20-11-12-20)29(38)34(27)21-9-7-8-19(15-21)32-41(39,40)17(3)4/h1,7-10,13-17,20,31-32H,6,11-12H2,2-4H3.

What are the key properties of N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide?

N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide has a molecular weight of 577.64 g/mol, XLogP of 3.68, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyclopropyl-8-ethyl-5-(4-ethynyl-2-fluoroanilino)-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]propane-2-sulfonamide is sourced from PubChem (CID 88961402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).