N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide

C28H27F3N6O3 — CID 59724032

IUPACN-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C28H27F3N6O3/c1-36-13-11-18(12-14-36)17-3-7-20(8-4-17)33-27-32-15-22-24(38)23(26(39)35-40-2)16-37(25(22)34-27)21-9-5-19(6-10-21)28(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,35,39)(H,32,33,34)
InChIKeyUSXOFUUORGEQKS-UHFFFAOYSA-N
MW552.56 g/mol
LogP4.64
Rot. Bonds6

About N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide

N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide (PubChem CID 59724032) has the molecular formula C28H27F3N6O3 and a molecular weight of 552.56 g/mol. Its IUPAC name is N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
PubChem CID59724032
Molecular FormulaC28H27F3N6O3
Molecular Weight552.56 g/mol
Exact Mass552.21
IUPAC NameN-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide
SMILESCONC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O
InChIInChI=1S/C28H27F3N6O3/c1-36-13-11-18(12-14-36)17-3-7-20(8-4-17)33-27-32-15-22-24(38)23(26(39)35-40-2)16-37(25(22)34-27)21-9-5-19(6-10-21)28(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,35,39)(H,32,33,34)
InChIKeyUSXOFUUORGEQKS-UHFFFAOYSA-N
XLogP4.64
TPSA101.38 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.56
LogP ≤ 54.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
The IUPAC name of N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide (CID 59724032) is N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide.
What is the SMILES notation for N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
The canonical SMILES for N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide is CONC(=O)c1cn(-c2ccc(C(F)(F)F)cc2)c2nc(Nc3ccc(C4CCN(C)CC4)cc3)ncc2c1=O.
What is the InChIKey of N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
The InChIKey is USXOFUUORGEQKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27F3N6O3/c1-36-13-11-18(12-14-36)17-3-7-20(8-4-17)33-27-32-15-22-24(38)23(26(39)35-40-2)16-37(25(22)34-27)21-9-5-19(6-10-21)28(29,30)31/h3-10,15-16,18H,11-14H2,1-2H3,(H,35,39)(H,32,33,34).
What are the key properties of N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide?
N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide has a molecular weight of 552.56 g/mol, XLogP of 4.64, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-methoxy-2-[4-(1-methylpiperidin-4-yl)anilino]-5-oxo-8-[4-(trifluoromethyl)phenyl]pyrido[2,3-d]pyrimidine-6-carboxamide is sourced from PubChem (CID 59724032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).