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

C26H22FN5O5S — CID 59717346

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

N-[3-[3-cyclopropyl-5-(4-ethynyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (PubChem CID 59717346) has the molecular formula C26H22FN5O5S and a molecular weight of 535.56 g/mol. Its IUPAC name is N-[3-[3-cyclopropyl-5-(4-ethynyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.

Molecular Properties

• Compound Name: N-[3-[3-cyclopropyl-5-(4-ethynyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
• PubChem CID: 59717346
• Molecular Formula: C26H22FN5O5S
• Molecular Weight: 535.56 g/mol
• Exact Mass: 535.13
• IUPAC Name: N-[3-[3-cyclopropyl-5-(4-ethynyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide
• SMILES: C#Cc1ccc(Nc2cc(=O)n(C)c3c2c(=O)n(C2CC2)c(=O)n3-c2cccc(NS(C)(=O)=O)c2)c(F)c1
• InChI: InChI=1S/C26H22FN5O5S/c1-4-15-8-11-20(19(27)12-15)28-21-14-22(33)30(2)24-23(21)25(34)32(17-9-10-17)26(35)31(24)18-7-5-6-16(13-18)29-38(3,36)37/h1,5-8,11-14,17,28-29H,9-10H2,2-3H3
• InChIKey: MEKACKOIOKTCLT-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 124.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	535.56
LogP ≤ 5	2.42
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-5-(4-ethynyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide?

The IUPAC name of N-[3-[3-cyclopropyl-5-(4-ethynyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide (CID 59717346) is N-[3-[3-cyclopropyl-5-(4-ethynyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide.

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

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

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

The InChIKey is MEKACKOIOKTCLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22FN5O5S/c1-4-15-8-11-20(19(27)12-15)28-21-14-22(33)30(2)24-23(21)25(34)32(17-9-10-17)26(35)31(24)18-7-5-6-16(13-18)29-38(3,36)37/h1,5-8,11-14,17,28-29H,9-10H2,2-3H3.

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

N-[3-[3-cyclopropyl-5-(4-ethynyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide has a molecular weight of 535.56 g/mol, XLogP of 2.42, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[3-cyclopropyl-5-(4-ethynyl-2-fluoroanilino)-8-methyl-2,4,7-trioxopyrido[2,3-d]pyrimidin-1-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 59717346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).