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

C26H25F3N6O — CID 53239663

IUPAC2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1
InChIInChI=1S/C26H25F3N6O/c1-33-12-14-34(15-13-33)21-9-7-20(8-10-21)31-25-30-16-18-6-11-23(36)35(24(18)32-25)17-19-4-2-3-5-22(19)26(27,28)29/h2-11,16H,12-15,17H2,1H3,(H,30,31,32)
InChIKeyXGEFHENMLDSSGC-UHFFFAOYSA-N
MW494.52 g/mol
LogP4.35
Rot. Bonds5

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

2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (PubChem CID 53239663) has the molecular formula C26H25F3N6O and a molecular weight of 494.52 g/mol. Its IUPAC name is 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one.

Molecular Properties

Compound Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
PubChem CID53239663
Molecular FormulaC26H25F3N6O
Molecular Weight494.52 g/mol
Exact Mass494.20
IUPAC Name2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one
SMILESCN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1
InChIInChI=1S/C26H25F3N6O/c1-33-12-14-34(15-13-33)21-9-7-20(8-10-21)31-25-30-16-18-6-11-23(36)35(24(18)32-25)17-19-4-2-3-5-22(19)26(27,28)29/h2-11,16H,12-15,17H2,1H3,(H,30,31,32)
InChIKeyXGEFHENMLDSSGC-UHFFFAOYSA-N
XLogP4.35
TPSA66.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.52
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The IUPAC name of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one (CID 53239663) is 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 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The canonical SMILES for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is CN1CCN(c2ccc(Nc3ncc4ccc(=O)n(Cc5ccccc5C(F)(F)F)c4n3)cc2)CC1.
What is the InChIKey of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
The InChIKey is XGEFHENMLDSSGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N6O/c1-33-12-14-34(15-13-33)21-9-7-20(8-10-21)31-25-30-16-18-6-11-23(36)35(24(18)32-25)17-19-4-2-3-5-22(19)26(27,28)29/h2-11,16H,12-15,17H2,1H3,(H,30,31,32).
What are the key properties of 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one?
2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one has a molecular weight of 494.52 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-methylpiperazin-1-yl)anilino]-8-[[2-(trifluoromethyl)phenyl]methyl]pyrido[2,3-d]pyrimidin-7-one is sourced from PubChem (CID 53239663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).