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

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

N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (PubChem CID 169291172) has the molecular formula C28H34F3N7O4S and a molecular weight of 621.69 g/mol. Its IUPAC name is N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide.

Molecular Properties

Compound Name	N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
PubChem CID	169291172
Molecular Formula	C28H34F3N7O4S
Molecular Weight	621.69 g/mol
Exact Mass	621.23
IUPAC Name	N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide
SMILES	CC(=O)N1CCC(CCCNc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)N5CCC(F)C5)c4F)c(=O)n(C)c3n2)CC1
InChI	InChI=1S/C28H34F3N7O4S/c1-17(39)37-11-7-18(8-12-37)4-3-10-32-28-33-15-19-14-21(27(40)36(2)26(19)34-28)24-22(30)5-6-23(25(24)31)35-43(41,42)38-13-9-20(29)16-38/h5-6,14-15,18,20,35H,3-4,7-13,16H2,1-2H3,(H,32,33,34)
InChIKey	RSPFGQAZKMDFEN-UHFFFAOYSA-N
XLogP	3.42
TPSA	129.53 Å²
H-Bond Donors	2
H-Bond Acceptors	8
Rotatable Bonds	9
Heavy Atoms	43
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	621.69
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

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

The IUPAC name of N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide (CID 169291172) is N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-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-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide?

The canonical SMILES for N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is CC(=O)N1CCC(CCCNc2ncc3cc(-c4c(F)ccc(NS(=O)(=O)N5CCC(F)C5)c4F)c(=O)n(C)c3n2)CC1.

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

The InChIKey is RSPFGQAZKMDFEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H34F3N7O4S/c1-17(39)37-11-7-18(8-12-37)4-3-10-32-28-33-15-19-14-21(27(40)36(2)26(19)34-28)24-22(30)5-6-23(25(24)31)35-43(41,42)38-13-9-20(29)16-38/h5-6,14-15,18,20,35H,3-4,7-13,16H2,1-2H3,(H,32,33,34).

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

N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide has a molecular weight of 621.69 g/mol, XLogP of 3.42, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[2-[3-(1-acetylpiperidin-4-yl)propylamino]-8-methyl-7-oxopyrido[2,3-d]pyrimidin-6-yl]-2,4-difluorophenyl]-3-fluoropyrrolidine-1-sulfonamide is sourced from PubChem (CID 169291172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).