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

C28H24F3N5O2 — CID 54761411

IUPAC2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H24F3N5O2/c1-2-5-19-14-21-15-33-27(34-22-10-8-18(9-11-22)24-16-32-12-13-38-24)35-25(21)36(26(19)37)17-20-6-3-4-7-23(20)28(29,30)31/h3-4,6-11,14-15,24,32H,12-13,16-17H2,1H3,(H,33,34,35)
InChIKeySBKFRLVBRJGXLT-UHFFFAOYSA-N
MW519.53 g/mol
LogP4.63
Rot. Bonds5

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

2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 54761411) has the molecular formula C28H24F3N5O2 and a molecular weight of 519.53 g/mol. Its IUPAC name is 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID54761411
Molecular FormulaC28H24F3N5O2
Molecular Weight519.53 g/mol
Exact Mass519.19
IUPAC Name2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O
InChIInChI=1S/C28H24F3N5O2/c1-2-5-19-14-21-15-33-27(34-22-10-8-18(9-11-22)24-16-32-12-13-38-24)35-25(21)36(26(19)37)17-20-6-3-4-7-23(20)28(29,30)31/h3-4,6-11,14-15,24,32H,12-13,16-17H2,1H3,(H,33,34,35)
InChIKeySBKFRLVBRJGXLT-UHFFFAOYSA-N
XLogP4.63
TPSA81.07 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.53
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 54761411) is 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.
What is the SMILES notation for 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CC#Cc1cc2cnc(Nc3ccc(C4CNCCO4)cc3)nc2n(Cc2ccccc2C(F)(F)F)c1=O.
What is the InChIKey of 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is SBKFRLVBRJGXLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24F3N5O2/c1-2-5-19-14-21-15-33-27(34-22-10-8-18(9-11-22)24-16-32-12-13-38-24)35-25(21)36(26(19)37)17-20-6-3-4-7-23(20)28(29,30)31/h3-4,6-11,14-15,24,32H,12-13,16-17H2,1H3,(H,33,34,35).
What are the key properties of 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 519.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-morpholin-2-ylanilino)-6-prop-1-ynyl-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 54761411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).