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

C36H30F3N7O2 — CID 56663021

IUPAC4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc(N)nc7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C36H30F3N7O2/c1-45-14-12-26(13-15-45)44-34(48)22-4-2-21(3-5-22)28-9-8-27(17-30(28)36(37,38)39)46-32(47)11-7-24-18-41-31-10-6-23(16-29(31)33(24)46)25-19-42-35(40)43-20-25/h2-11,16-20,26H,12-15H2,1H3,(H,44,48)(H2,40,42,43)
InChIKeyFXCWWJRLKBHALN-UHFFFAOYSA-N
MW649.68 g/mol
LogP6.09
Rot. Bonds5

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

4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide (PubChem CID 56663021) has the molecular formula C36H30F3N7O2 and a molecular weight of 649.68 g/mol. Its IUPAC name is 4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide.

Molecular Properties

Compound Name4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
PubChem CID56663021
Molecular FormulaC36H30F3N7O2
Molecular Weight649.68 g/mol
Exact Mass649.24
IUPAC Name4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide
SMILESCN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc(N)nc7)cc6c54)cc3C(F)(F)F)cc2)CC1
InChIInChI=1S/C36H30F3N7O2/c1-45-14-12-26(13-15-45)44-34(48)22-4-2-21(3-5-22)28-9-8-27(17-30(28)36(37,38)39)46-32(47)11-7-24-18-41-31-10-6-23(16-29(31)33(24)46)25-19-42-35(40)43-20-25/h2-11,16-20,26H,12-15H2,1H3,(H,44,48)(H2,40,42,43)
InChIKeyFXCWWJRLKBHALN-UHFFFAOYSA-N
XLogP6.09
TPSA119.03 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500649.68
LogP ≤ 56.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The IUPAC name of 4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide (CID 56663021) is 4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide.
What is the SMILES notation for 4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The canonical SMILES for 4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide is CN1CCC(NC(=O)c2ccc(-c3ccc(-n4c(=O)ccc5cnc6ccc(-c7cnc(N)nc7)cc6c54)cc3C(F)(F)F)cc2)CC1.
What is the InChIKey of 4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
The InChIKey is FXCWWJRLKBHALN-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N7O2/c1-45-14-12-26(13-15-45)44-34(48)22-4-2-21(3-5-22)28-9-8-27(17-30(28)36(37,38)39)46-32(47)11-7-24-18-41-31-10-6-23(16-29(31)33(24)46)25-19-42-35(40)43-20-25/h2-11,16-20,26H,12-15H2,1H3,(H,44,48)(H2,40,42,43).
What are the key properties of 4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide?
4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide has a molecular weight of 649.68 g/mol, XLogP of 6.09, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[9-(2-aminopyrimidin-5-yl)-2-oxobenzo[h][1,6]naphthyridin-1-yl]-2-(trifluoromethyl)phenyl]-N-(1-methylpiperidin-4-yl)benzamide is sourced from PubChem (CID 56663021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).