6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

C32H34FN9OS — CID 90212989

IUPAC6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCSN(C)CCn1c(=O)c(-c2ccc(-c3cnccn3)cc2F)cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc21
InChIInChI=1S/C32H34FN9OS/c1-41(44-2)15-16-42-30-22(17-27(31(42)43)26-8-3-21(18-28(26)33)29-20-35-13-14-36-29)19-37-32(40-30)39-24-6-4-23(5-7-24)38-25-9-11-34-12-10-25/h3-8,13-14,17-20,25,34,38H,9-12,15-16H2,1-2H3,(H,37,39,40)
InChIKeyYDINRVZMAIDOPJ-UHFFFAOYSA-N
MW611.75 g/mol
LogP5.17
Rot. Bonds10

About 6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one

6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90212989) has the molecular formula C32H34FN9OS and a molecular weight of 611.75 g/mol. Its IUPAC name is 6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90212989
Molecular FormulaC32H34FN9OS
Molecular Weight611.75 g/mol
Exact Mass611.26
IUPAC Name6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one
SMILESCSN(C)CCn1c(=O)c(-c2ccc(-c3cnccn3)cc2F)cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc21
InChIInChI=1S/C32H34FN9OS/c1-41(44-2)15-16-42-30-22(17-27(31(42)43)26-8-3-21(18-28(26)33)29-20-35-13-14-36-29)19-37-32(40-30)39-24-6-4-23(5-7-24)38-25-9-11-34-12-10-25/h3-8,13-14,17-20,25,34,38H,9-12,15-16H2,1-2H3,(H,37,39,40)
InChIKeyYDINRVZMAIDOPJ-UHFFFAOYSA-N
XLogP5.17
TPSA112.89 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.75
LogP ≤ 55.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one (CID 90212989) is 6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is CSN(C)CCn1c(=O)c(-c2ccc(-c3cnccn3)cc2F)cc2cnc(Nc3ccc(NC4CCNCC4)cc3)nc21.
What is the InChIKey of 6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YDINRVZMAIDOPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H34FN9OS/c1-41(44-2)15-16-42-30-22(17-27(31(42)43)26-8-3-21(18-28(26)33)29-20-35-13-14-36-29)19-37-32(40-30)39-24-6-4-23(5-7-24)38-25-9-11-34-12-10-25/h3-8,13-14,17-20,25,34,38H,9-12,15-16H2,1-2H3,(H,37,39,40).
What are the key properties of 6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one?
6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 611.75 g/mol, XLogP of 5.17, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-fluoro-4-pyrazin-2-ylphenyl)-8-[2-[methyl(methylsulfanyl)amino]ethyl]-2-[4-(piperidin-4-ylamino)anilino]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90212989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).