2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide

C24H21FN4O2S — CID 6623057

IUPAC2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide
SMILESCCC(Sc1nc2ncccc2c(=O)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H21FN4O2S/c1-2-20(22(30)27-18-12-10-17(25)11-13-18)32-24-28-21-19(9-6-14-26-21)23(31)29(24)15-16-7-4-3-5-8-16/h3-14,20H,2,15H2,1H3,(H,27,30)
InChIKeyCGCLEUKKJGXQCS-UHFFFAOYSA-N
MW448.52 g/mol
LogP4.49
Rot. Bonds7

About 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide

2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide (PubChem CID 6623057) has the molecular formula C24H21FN4O2S and a molecular weight of 448.52 g/mol. Its IUPAC name is 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide.

Molecular Properties

Compound Name2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide
PubChem CID6623057
Molecular FormulaC24H21FN4O2S
Molecular Weight448.52 g/mol
Exact Mass448.14
IUPAC Name2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide
SMILESCCC(Sc1nc2ncccc2c(=O)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C24H21FN4O2S/c1-2-20(22(30)27-18-12-10-17(25)11-13-18)32-24-28-21-19(9-6-14-26-21)23(31)29(24)15-16-7-4-3-5-8-16/h3-14,20H,2,15H2,1H3,(H,27,30)
InChIKeyCGCLEUKKJGXQCS-UHFFFAOYSA-N
XLogP4.49
TPSA76.88 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.52
LogP ≤ 54.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide?
The IUPAC name of 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide (CID 6623057) is 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide.
What is the SMILES notation for 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide?
The canonical SMILES for 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide is CCC(Sc1nc2ncccc2c(=O)n1Cc1ccccc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide?
The InChIKey is CGCLEUKKJGXQCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN4O2S/c1-2-20(22(30)27-18-12-10-17(25)11-13-18)32-24-28-21-19(9-6-14-26-21)23(31)29(24)15-16-7-4-3-5-8-16/h3-14,20H,2,15H2,1H3,(H,27,30).
What are the key properties of 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide?
2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide has a molecular weight of 448.52 g/mol, XLogP of 4.49, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-benzyl-4-oxopyrido[2,3-d]pyrimidin-2-yl)sulfanyl-N-(4-fluorophenyl)butanamide is sourced from PubChem (CID 6623057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).