6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

C31H28ClFN6O3S — CID 54755565

IUPAC6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ccccc1Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C31H28ClFN6O3S/c1-43(41,42)28-9-5-2-6-20(28)19-39-29-21(16-24(30(39)40)23-7-3-4-8-25(23)32)18-35-31(37-29)36-22-10-11-27(26(33)17-22)38-14-12-34-13-15-38/h2-11,16-18,34H,12-15,19H2,1H3,(H,35,36,37)
InChIKeyYPCASKCHNNTQLH-UHFFFAOYSA-N
MW619.12 g/mol
LogP4.86
Rot. Bonds7

About 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one

6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755565) has the molecular formula C31H28ClFN6O3S and a molecular weight of 619.12 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID54755565
Molecular FormulaC31H28ClFN6O3S
Molecular Weight619.12 g/mol
Exact Mass618.16
IUPAC Name6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ccccc1Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21
InChIInChI=1S/C31H28ClFN6O3S/c1-43(41,42)28-9-5-2-6-20(28)19-39-29-21(16-24(30(39)40)23-7-3-4-8-25(23)32)18-35-31(37-29)36-22-10-11-27(26(33)17-22)38-14-12-34-13-15-38/h2-11,16-18,34H,12-15,19H2,1H3,(H,35,36,37)
InChIKeyYPCASKCHNNTQLH-UHFFFAOYSA-N
XLogP4.86
TPSA109.22 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.12
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one (CID 54755565) is 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)c1ccccc1Cn1c(=O)c(-c2ccccc2Cl)cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc21.
What is the InChIKey of 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YPCASKCHNNTQLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28ClFN6O3S/c1-43(41,42)28-9-5-2-6-20(28)19-39-29-21(16-24(30(39)40)23-7-3-4-8-25(23)32)18-35-31(37-29)36-22-10-11-27(26(33)17-22)38-14-12-34-13-15-38/h2-11,16-18,34H,12-15,19H2,1H3,(H,35,36,37).
What are the key properties of 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one?
6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 619.12 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-chlorophenyl)-2-(3-fluoro-4-piperazin-1-ylanilino)-8-[(2-methylsulfonylphenyl)methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).