9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

C31H28F3N7O2 — CID 58525161

IUPAC9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc(N)nc6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H28F3N7O2/c1-2-3-27(42)40-12-10-39(11-13-40)26-8-6-22(15-24(26)31(32,33)34)41-28(43)9-5-20-16-36-25-7-4-19(14-23(25)29(20)41)21-17-37-30(35)38-18-21/h4-9,14-18H,2-3,10-13H2,1H3,(H2,35,37,38)
InChIKeyLZALVYMGNOCQEY-UHFFFAOYSA-N
MW587.61 g/mol
LogP5.05
Rot. Bonds5

About 9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one

9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (PubChem CID 58525161) has the molecular formula C31H28F3N7O2 and a molecular weight of 587.61 g/mol. Its IUPAC name is 9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.

Molecular Properties

Compound Name9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
PubChem CID58525161
Molecular FormulaC31H28F3N7O2
Molecular Weight587.61 g/mol
Exact Mass587.23
IUPAC Name9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one
SMILESCCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc(N)nc6)cc5c43)cc2C(F)(F)F)CC1
InChIInChI=1S/C31H28F3N7O2/c1-2-3-27(42)40-12-10-39(11-13-40)26-8-6-22(15-24(26)31(32,33)34)41-28(43)9-5-20-16-36-25-7-4-19(14-23(25)29(20)41)21-17-37-30(35)38-18-21/h4-9,14-18H,2-3,10-13H2,1H3,(H2,35,37,38)
InChIKeyLZALVYMGNOCQEY-UHFFFAOYSA-N
XLogP5.05
TPSA110.24 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.61
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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Related Compounds

9-(6-Aminopyridin-3-yl)-1-(3-(trifluoromethyl)phenyl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 51358113
N-(4-methyl-3-(1-methyl-7-(6-methylpyridin-3-ylamino)-2-oxo-1,2-dihydropyrimido(4,5-d)pyrimidin-3(4H)-yl)phenyl)-3-(trifluoromethyl)benzamide
CID 11478363
3-(2-aminoquinazolin-6-yl)-4-methyl-N-(3-(trifluoromethyl)phenyl)benzamide
CID 15991573
Olafertinib
CID 117909640
Sgi-1027
CID 24858111
(2E)-3-[2-(piperidin-1-yl)-6-(trifluoromethyl)pyridin-3-yl]-N-(quinolin-7-yl)prop-2-enamide
CID 11487127
N-{2-[(N,N-Diethylglycyl)amino]-5-(trifluoromethyl)phenyl}-4-methyl-3-[2-(methylamino)quinazolin-6-YL]benzamide
CID 15991575
4-methyl-3-(2-(methylamino)quinazolin-6-yl)-N-(3-(trifluoromethyl)phenyl)benzamide
CID 16086088
Aminopyrimidine amide, 13b
CID 16118737
Aminoquinazoline amide, 35
CID 25138148
1-(4-(4-propionylpiperazin-1-yl)-3-(trifluoromethyl)phenyl)-9-(quinolin-3-yl)benzo(h)(1,6)naphthyridin-2(1H)-one
CID 49836027
3-(2-aminoquinazolin-6-yl)-4-methyl-1-(3-(trifluoromethyl)phenyl)pyridin-2(1H)-one
CID 24812719

Frequently Asked Questions

What is the IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The IUPAC name of 9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one (CID 58525161) is 9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one.
What is the SMILES notation for 9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The canonical SMILES for 9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is CCCC(=O)N1CCN(c2ccc(-n3c(=O)ccc4cnc5ccc(-c6cnc(N)nc6)cc5c43)cc2C(F)(F)F)CC1.
What is the InChIKey of 9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
The InChIKey is LZALVYMGNOCQEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28F3N7O2/c1-2-3-27(42)40-12-10-39(11-13-40)26-8-6-22(15-24(26)31(32,33)34)41-28(43)9-5-20-16-36-25-7-4-19(14-23(25)29(20)41)21-17-37-30(35)38-18-21/h4-9,14-18H,2-3,10-13H2,1H3,(H2,35,37,38).
What are the key properties of 9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one?
9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one has a molecular weight of 587.61 g/mol, XLogP of 5.05, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 9-(2-aminopyrimidin-5-yl)-1-[4-(4-butanoylpiperazin-1-yl)-3-(trifluoromethyl)phenyl]benzo[h][1,6]naphthyridin-2-one is sourced from PubChem (CID 58525161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).