2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

C28H24F4N6O — CID 54761245

IUPAC2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H24F4N6O/c1-2-5-18-14-20-16-34-27(35-21-8-9-24(23(29)15-21)37-12-10-33-11-13-37)36-25(20)38(26(18)39)17-19-6-3-4-7-22(19)28(30,31)32/h3-4,6-9,14-16,33H,10-13,17H2,1H3,(H,34,35,36)
InChIKeyMWWFLJKTKSJKSL-UHFFFAOYSA-N
MW536.53 g/mol
LogP4.52
Rot. Bonds5

About 2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one

2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54761245) has the molecular formula C28H24F4N6O and a molecular weight of 536.53 g/mol. Its IUPAC name is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID54761245
Molecular FormulaC28H24F4N6O
Molecular Weight536.53 g/mol
Exact Mass536.19
IUPAC Name2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H24F4N6O/c1-2-5-18-14-20-16-34-27(35-21-8-9-24(23(29)15-21)37-12-10-33-11-13-37)36-25(20)38(26(18)39)17-19-6-3-4-7-22(19)28(30,31)32/h3-4,6-9,14-16,33H,10-13,17H2,1H3,(H,34,35,36)
InChIKeyMWWFLJKTKSJKSL-UHFFFAOYSA-N
XLogP4.52
TPSA75.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.53
LogP ≤ 54.52
H-Bond Donors ≤ 52
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 2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 54761245) is 2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC#Cc1cc2cnc(Nc3ccc(N4CCNCC4)c(F)c3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is MWWFLJKTKSJKSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F4N6O/c1-2-5-18-14-20-16-34-27(35-21-8-9-24(23(29)15-21)37-12-10-33-11-13-37)36-25(20)38(26(18)39)17-19-6-3-4-7-22(19)28(30,31)32/h3-4,6-9,14-16,33H,10-13,17H2,1H3,(H,34,35,36).
What are the key properties of 2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 536.53 g/mol, XLogP of 4.52, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-piperazin-1-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54761245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).