8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

C32H31N5O4S — CID 54755686

IUPAC8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21
InChIInChI=1S/C32H31N5O4S/c1-42(39,40)29-10-6-5-7-24(29)21-37-30-25(19-28(31(37)38)41-27-8-3-2-4-9-27)20-34-32(36-30)35-26-13-11-22(12-14-26)23-15-17-33-18-16-23/h2-14,19-20,23,33H,15-18,21H2,1H3,(H,34,35,36)
InChIKeyZFQWQXNUBFRRJP-UHFFFAOYSA-N
MW581.70 g/mol
LogP5.25
Rot. Bonds8

About 8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one

8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54755686) has the molecular formula C32H31N5O4S and a molecular weight of 581.70 g/mol. Its IUPAC name is 8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
PubChem CID54755686
Molecular FormulaC32H31N5O4S
Molecular Weight581.70 g/mol
Exact Mass581.21
IUPAC Name8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one
SMILESCS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21
InChIInChI=1S/C32H31N5O4S/c1-42(39,40)29-10-6-5-7-24(29)21-37-30-25(19-28(31(37)38)41-27-8-3-2-4-9-27)20-34-32(36-30)35-26-13-11-22(12-14-26)23-15-17-33-18-16-23/h2-14,19-20,23,33H,15-18,21H2,1H3,(H,34,35,36)
InChIKeyZFQWQXNUBFRRJP-UHFFFAOYSA-N
XLogP5.25
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.70
LogP ≤ 55.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one (CID 54755686) is 8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is CS(=O)(=O)c1ccccc1Cn1c(=O)c(Oc2ccccc2)cc2cnc(Nc3ccc(C4CCNCC4)cc3)nc21.
What is the InChIKey of 8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is ZFQWQXNUBFRRJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31N5O4S/c1-42(39,40)29-10-6-5-7-24(29)21-37-30-25(19-28(31(37)38)41-27-8-3-2-4-9-27)20-34-32(36-30)35-26-13-11-22(12-14-26)23-15-17-33-18-16-23/h2-14,19-20,23,33H,15-18,21H2,1H3,(H,34,35,36).
What are the key properties of 8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one?
8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 581.70 g/mol, XLogP of 5.25, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-methylsulfonylphenyl)methyl]-6-phenoxy-2-(4-piperidin-4-ylanilino)pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54755686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).