1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide

C35H35F3N8O2 — CID 58525149

IUPAC1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCN1CCC(NC(=O)C2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc(N)nc7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C35H35F3N8O2/c1-44-12-10-25(11-13-44)43-33(48)21-8-14-45(15-9-21)30-6-4-26(17-28(30)35(36,37)38)46-31(47)7-3-23-18-40-29-5-2-22(16-27(29)32(23)46)24-19-41-34(39)42-20-24/h2-7,16-21,25H,8-15H2,1H3,(H,43,48)(H2,39,41,42)
InChIKeyMXLUBLYSUALITE-UHFFFAOYSA-N
MW656.71 g/mol
LogP5.02
Rot. Bonds5

About 1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide

1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide (PubChem CID 58525149) has the molecular formula C35H35F3N8O2 and a molecular weight of 656.71 g/mol. Its IUPAC name is 1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
PubChem CID58525149
Molecular FormulaC35H35F3N8O2
Molecular Weight656.71 g/mol
Exact Mass656.28
IUPAC Name1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide
SMILESCN1CCC(NC(=O)C2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc(N)nc7)cc6c54)cc3C(F)(F)F)CC2)CC1
InChIInChI=1S/C35H35F3N8O2/c1-44-12-10-25(11-13-44)43-33(48)21-8-14-45(15-9-21)30-6-4-26(17-28(30)35(36,37)38)46-31(47)7-3-23-18-40-29-5-2-22(16-27(29)32(23)46)24-19-41-34(39)42-20-24/h2-7,16-21,25H,8-15H2,1H3,(H,43,48)(H2,39,41,42)
InChIKeyMXLUBLYSUALITE-UHFFFAOYSA-N
XLogP5.02
TPSA122.27 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500656.71
LogP ≤ 55.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide?
The IUPAC name of 1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide (CID 58525149) is 1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide.
What is the SMILES notation for 1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide?
The canonical SMILES for 1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide is CN1CCC(NC(=O)C2CCN(c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc(N)nc7)cc6c54)cc3C(F)(F)F)CC2)CC1.
What is the InChIKey of 1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide?
The InChIKey is MXLUBLYSUALITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H35F3N8O2/c1-44-12-10-25(11-13-44)43-33(48)21-8-14-45(15-9-21)30-6-4-26(17-28(30)35(36,37)38)46-31(47)7-3-23-18-40-29-5-2-22(16-27(29)32(23)46)24-19-41-34(39)42-20-24/h2-7,16-21,25H,8-15H2,1H3,(H,43,48)(H2,39,41,42).
What are the key properties of 1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide?
1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide has a molecular weight of 656.71 g/mol, XLogP of 5.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)piperidine-4-carboxamide is sourced from PubChem (CID 58525149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).