3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

C20H22FN5OS — CID 3235772

IUPAC3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2cccnc2[nH]c(=S)n1CCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H22FN5OS/c21-16-6-1-2-7-17(16)25-13-11-24(12-14-25)9-4-10-26-19(27)15-5-3-8-22-18(15)23-20(26)28/h1-3,5-8H,4,9-14H2,(H,22,23,28)
InChIKeyVAYJZGDCJARUMW-UHFFFAOYSA-N
MW399.50 g/mol
LogP2.81
Rot. Bonds5

About 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one

3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (PubChem CID 3235772) has the molecular formula C20H22FN5OS and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
PubChem CID3235772
Molecular FormulaC20H22FN5OS
Molecular Weight399.50 g/mol
Exact Mass399.15
IUPAC Name3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one
SMILESO=c1c2cccnc2[nH]c(=S)n1CCCN1CCN(c2ccccc2F)CC1
InChIInChI=1S/C20H22FN5OS/c21-16-6-1-2-7-17(16)25-13-11-24(12-14-25)9-4-10-26-19(27)15-5-3-8-22-18(15)23-20(26)28/h1-3,5-8H,4,9-14H2,(H,22,23,28)
InChIKeyVAYJZGDCJARUMW-UHFFFAOYSA-N
XLogP2.81
TPSA57.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one (CID 3235772) is 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is O=c1c2cccnc2[nH]c(=S)n1CCCN1CCN(c2ccccc2F)CC1.
What is the InChIKey of 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
The InChIKey is VAYJZGDCJARUMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN5OS/c21-16-6-1-2-7-17(16)25-13-11-24(12-14-25)9-4-10-26-19(27)15-5-3-8-22-18(15)23-20(26)28/h1-3,5-8H,4,9-14H2,(H,22,23,28).
What are the key properties of 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one?
3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one has a molecular weight of 399.50 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-sulfanylidene-1H-pyrido[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3235772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).