2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one

C36H47FN8OS — CID 90210756

IUPAC2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSN(C)CCn1c(=O)c(-c2ccc(C3CCCCN3C)cc2C)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21
InChIInChI=1S/C36H47FN8OS/c1-23-17-26(32-9-7-8-14-42(32)4)10-12-29(23)30-18-27-20-38-36(41-34(27)45(35(30)46)16-15-43(5)47-6)40-28-11-13-33(31(37)19-28)44-21-24(2)39-25(3)22-44/h10-13,17-20,24-25,32,39H,7-9,14-16,21-22H2,1-6H3,(H,38,40,41)/t24-,25+,32?
InChIKeyGOUPJUVSKUNHMF-FCLIONODSA-N
MW658.89 g/mol
LogP6.20
Rot. Bonds9

About 2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one

2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210756) has the molecular formula C36H47FN8OS and a molecular weight of 658.89 g/mol. Its IUPAC name is 2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90210756
Molecular FormulaC36H47FN8OS
Molecular Weight658.89 g/mol
Exact Mass658.36
IUPAC Name2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCSN(C)CCn1c(=O)c(-c2ccc(C3CCCCN3C)cc2C)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21
InChIInChI=1S/C36H47FN8OS/c1-23-17-26(32-9-7-8-14-42(32)4)10-12-29(23)30-18-27-20-38-36(41-34(27)45(35(30)46)16-15-43(5)47-6)40-28-11-13-33(31(37)19-28)44-21-24(2)39-25(3)22-44/h10-13,17-20,24-25,32,39H,7-9,14-16,21-22H2,1-6H3,(H,38,40,41)/t24-,25+,32?
InChIKeyGOUPJUVSKUNHMF-FCLIONODSA-N
XLogP6.20
TPSA81.56 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500658.89
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one (CID 90210756) is 2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one is CSN(C)CCn1c(=O)c(-c2ccc(C3CCCCN3C)cc2C)cc2cnc(Nc3ccc(N4C[C@@H](C)N[C@@H](C)C4)c(F)c3)nc21.
What is the InChIKey of 2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is GOUPJUVSKUNHMF-FCLIONODSA-N. The full InChI is InChI=1S/C36H47FN8OS/c1-23-17-26(32-9-7-8-14-42(32)4)10-12-29(23)30-18-27-20-38-36(41-34(27)45(35(30)46)16-15-43(5)47-6)40-28-11-13-33(31(37)19-28)44-21-24(2)39-25(3)22-44/h10-13,17-20,24-25,32,39H,7-9,14-16,21-22H2,1-6H3,(H,38,40,41)/t24-,25+,32?.
What are the key properties of 2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one?
2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 658.89 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(3S,5R)-3,5-dimethylpiperazin-1-yl]-3-fluoroanilino]-6-[2-methyl-4-(1-methylpiperidin-2-yl)phenyl]-8-[2-[methyl(methylsulfanyl)amino]ethyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).