6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C38H38F6N8O — CID 90210739

IUPAC6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(C2CCCN(C)C2)cnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C38H38F6N8O/c1-23-16-26(24-7-5-13-50(2)21-24)19-46-33(23)29-17-27-20-47-36(48-28-9-10-32(31(18-28)38(42,43)44)51-14-11-45-12-15-51)49-34(27)52(35(29)53)22-25-6-3-4-8-30(25)37(39,40)41/h3-4,6,8-10,16-20,24,45H,5,7,11-15,21-22H2,1-2H3,(H,47,48,49)
InChIKeyYBCUMMQRPJJVJA-UHFFFAOYSA-N
MW736.77 g/mol
LogP7.21
Rot. Bonds7

About 6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 90210739) has the molecular formula C38H38F6N8O and a molecular weight of 736.77 g/mol. Its IUPAC name is 6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID90210739
Molecular FormulaC38H38F6N8O
Molecular Weight736.77 g/mol
Exact Mass736.31
IUPAC Name6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCc1cc(C2CCCN(C)C2)cnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C38H38F6N8O/c1-23-16-26(24-7-5-13-50(2)21-24)19-46-33(23)29-17-27-20-47-36(48-28-9-10-32(31(18-28)38(42,43)44)51-14-11-45-12-15-51)49-34(27)52(35(29)53)22-25-6-3-4-8-30(25)37(39,40)41/h3-4,6,8-10,16-20,24,45H,5,7,11-15,21-22H2,1-2H3,(H,47,48,49)
InChIKeyYBCUMMQRPJJVJA-UHFFFAOYSA-N
XLogP7.21
TPSA91.21 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500736.77
LogP ≤ 57.21
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-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 90210739) is 6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is Cc1cc(C2CCCN(C)C2)cnc1-c1cc2cnc(Nc3ccc(N4CCNCC4)c(C(F)(F)F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is YBCUMMQRPJJVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38F6N8O/c1-23-16-26(24-7-5-13-50(2)21-24)19-46-33(23)29-17-27-20-47-36(48-28-9-10-32(31(18-28)38(42,43)44)51-14-11-45-12-15-51)49-34(27)52(35(29)53)22-25-6-3-4-8-30(25)37(39,40)41/h3-4,6,8-10,16-20,24,45H,5,7,11-15,21-22H2,1-2H3,(H,47,48,49).
What are the key properties of 6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 736.77 g/mol, XLogP of 7.21, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-methyl-5-(1-methylpiperidin-3-yl)-2-pyridinyl]-2-[4-piperazin-1-yl-3-(trifluoromethyl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 90210739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).