N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

C27H24F3N7O3S — CID 169291191

About N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide

N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 169291191) has the molecular formula C27H24F3N7O3S and a molecular weight of 583.60 g/mol. Its IUPAC name is N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

• Compound Name: N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• PubChem CID: 169291191
• Molecular Formula: C27H24F3N7O3S
• Molecular Weight: 583.60 g/mol
• Exact Mass: 583.16
• IUPAC Name: N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
• SMILES: Cn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)N3CCC(F)C3)c2F)cc2cnc(NCCc3cccc(C#N)c3)nc21
• InChI: InChI=1S/C27H24F3N7O3S/c1-36-25-18(14-33-27(34-25)32-9-7-16-3-2-4-17(11-16)13-31)12-20(26(36)38)23-21(29)5-6-22(24(23)30)35-41(39,40)37-10-8-19(28)15-37/h2-6,11-12,14,19,35H,7-10,15H2,1H3,(H,32,33,34)
• InChIKey: ODJHTMVCBISPCW-UHFFFAOYSA-N
• XLogP: 3.50
• TPSA: 133.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.60
LogP ≤ 5	3.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The IUPAC name of N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 169291191) is N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

What is the SMILES notation for N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is Cn1c(=O)c(-c2c(F)ccc(NS(=O)(=O)N3CCC(F)C3)c2F)cc2cnc(NCCc3cccc(C#N)c3)nc21.

What is the InChIKey of N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The InChIKey is ODJHTMVCBISPCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24F3N7O3S/c1-36-25-18(14-33-27(34-25)32-9-7-16-3-2-4-17(11-16)13-31)12-20(26(36)38)23-21(29)5-6-22(24(23)30)35-41(39,40)37-10-8-19(28)15-37/h2-6,11-12,14,19,35H,7-10,15H2,1H3,(H,32,33,34).

What are the key properties of N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 583.60 g/mol, XLogP of 3.50, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[2-(3-cyanophenyl)ethylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 169291191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).