6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C28H25F3N6O — CID 54761244

IUPAC6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H25F3N6O/c1-3-19-16-21-17-32-27(33-22-8-10-23(11-9-22)36-14-12-35(2)13-15-36)34-25(21)37(26(19)38)18-20-6-4-5-7-24(20)28(29,30)31/h1,4-11,16-17H,12-15,18H2,2H3,(H,32,33,34)
InChIKeyLRTFLPVKIIOTDC-UHFFFAOYSA-N
MW518.54 g/mol
LogP4.34
Rot. Bonds5

About 6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54761244) has the molecular formula C28H25F3N6O and a molecular weight of 518.54 g/mol. Its IUPAC name is 6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID54761244
Molecular FormulaC28H25F3N6O
Molecular Weight518.54 g/mol
Exact Mass518.20
IUPAC Name6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESC#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H25F3N6O/c1-3-19-16-21-17-32-27(33-22-8-10-23(11-9-22)36-14-12-35(2)13-15-36)34-25(21)37(26(19)38)18-20-6-4-5-7-24(20)28(29,30)31/h1,4-11,16-17H,12-15,18H2,2H3,(H,32,33,34)
InChIKeyLRTFLPVKIIOTDC-UHFFFAOYSA-N
XLogP4.34
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.54
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 54761244) is 6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is C#Cc1cc2cnc(Nc3ccc(N4CCN(C)CC4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is LRTFLPVKIIOTDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25F3N6O/c1-3-19-16-21-17-32-27(33-22-8-10-23(11-9-22)36-14-12-35(2)13-15-36)34-25(21)37(26(19)38)18-20-6-4-5-7-24(20)28(29,30)31/h1,4-11,16-17H,12-15,18H2,2H3,(H,32,33,34).
What are the key properties of 6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 518.54 g/mol, XLogP of 4.34, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54761244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).