2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

C26H24FN7O3S — CID 54755564

IUPAC2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCS(=O)(=O)c1ccccc1Cn1c(=O)c(C#N)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C26H24FN7O3S/c1-38(36,37)23-5-3-2-4-17(23)16-34-24-19(12-18(14-28)25(34)35)15-30-26(32-24)31-20-6-7-22(21(27)13-20)33-10-8-29-9-11-33/h2-7,12-13,15,29H,8-11,16H2,1H3,(H,30,31,32)
InChIKeyWPTBFMPJHMFDKN-UHFFFAOYSA-N
MW533.59 g/mol
LogP2.41
Rot. Bonds6

About 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile

2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (PubChem CID 54755564) has the molecular formula C26H24FN7O3S and a molecular weight of 533.59 g/mol. Its IUPAC name is 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.

Molecular Properties

Compound Name2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
PubChem CID54755564
Molecular FormulaC26H24FN7O3S
Molecular Weight533.59 g/mol
Exact Mass533.16
IUPAC Name2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile
SMILESCS(=O)(=O)c1ccccc1Cn1c(=O)c(C#N)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C26H24FN7O3S/c1-38(36,37)23-5-3-2-4-17(23)16-34-24-19(12-18(14-28)25(34)35)15-30-26(32-24)31-20-6-7-22(21(27)13-20)33-10-8-29-9-11-33/h2-7,12-13,15,29H,8-11,16H2,1H3,(H,30,31,32)
InChIKeyWPTBFMPJHMFDKN-UHFFFAOYSA-N
XLogP2.41
TPSA133.01 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.59
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Analyze 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile 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 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile (CID 54755564) is 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile.
What is the SMILES notation for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The canonical SMILES for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is CS(=O)(=O)c1ccccc1Cn1c(=O)c(C#N)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
The InChIKey is WPTBFMPJHMFDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24FN7O3S/c1-38(36,37)23-5-3-2-4-17(23)16-34-24-19(12-18(14-28)25(34)35)15-30-26(32-24)31-20-6-7-22(21(27)13-20)33-10-8-29-9-11-33/h2-7,12-13,15,29H,8-11,16H2,1H3,(H,30,31,32).
What are the key properties of 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile?
2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile has a molecular weight of 533.59 g/mol, XLogP of 2.41, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]-7-oxopyrido[2,3-d]pyrimidine-6-carbonitrile is sourced from PubChem (CID 54755564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).