N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine

C27H30BrFN7O4+ — CID 46938082

IUPACN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[N+](C)(Cc2c([N+](=O)[O-])ncn2C)CC1
InChIInChI=1S/C27H30BrFN7O4/c1-34-16-32-27(35(37)38)23(34)13-36(2)8-6-17(7-9-36)14-40-25-12-22-19(11-24(25)39-3)26(31-15-30-22)33-21-5-4-18(28)10-20(21)29/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3,(H,30,31,33)/q+1
InChIKeyLPFZVDGNTWZDLO-UHFFFAOYSA-N
MW615.48 g/mol
LogP5.36
Rot. Bonds9

About N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine

N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine (PubChem CID 46938082) has the molecular formula C27H30BrFN7O4+ and a molecular weight of 615.48 g/mol. Its IUPAC name is N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine.

Molecular Properties

Compound NameN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine
PubChem CID46938082
Molecular FormulaC27H30BrFN7O4+
Molecular Weight615.48 g/mol
Exact Mass614.15
IUPAC NameN-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine
SMILESCOc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[N+](C)(Cc2c([N+](=O)[O-])ncn2C)CC1
InChIInChI=1S/C27H30BrFN7O4/c1-34-16-32-27(35(37)38)23(34)13-36(2)8-6-17(7-9-36)14-40-25-12-22-19(11-24(25)39-3)26(31-15-30-22)33-21-5-4-18(28)10-20(21)29/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3,(H,30,31,33)/q+1
InChIKeyLPFZVDGNTWZDLO-UHFFFAOYSA-N
XLogP5.36
TPSA117.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500615.48
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 68530871
N-(4-bromo-2-fluorophenyl)-7-(3-chloropropoxy)-6-methoxyquinazolin-4-amine
CID 10906322
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-4-ylmethoxy)quinazolin-4-amine;tert-butyl 4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidine-1-carboxylate
CID 158046171
N-[3-fluoro-4-[[6-methoxy-7-[(1-methylpiperidin-4-yl)methoxy]quinazolin-4-yl]amino]phenyl]formamide
CID 146180749
6-[3-(2,3,4a,5,7,7a-hexahydro-[1,4]dioxino[2,3-c]pyrrol-6-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573031
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[2-(1,2,4-triazol-1-yl)ethoxy]quinazolin-4-amine;hydrochloride
CID 22625057
N-(4-bromo-2-fluorophenyl)-7-butoxy-6-methoxyquinazolin-4-amine;N,N-dimethylmethanamine
CID 157222571
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-(piperidin-1-ylmethoxy)quinazolin-4-amine;hydrochloride
CID 66608879
6-[3-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)propoxy]-N-(4-bromo-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 71573152
1-[4-[[4-(4-chloro-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxymethyl]piperidin-1-yl]-2-(dimethylamino)ethanone
CID 11156323
[4-[[4-(4-bromo-2-fluoroanilino)-6-methoxyquinazolin-7-yl]oxy-dihydroxymethyl]piperidin-1-yl]methanetriol
CID 91054540
4-[[6-amino-4-(4-bromo-2-fluoroanilino)quinazolin-7-yl]oxymethyl]piperidine-1-carboxylic acid
CID 69101080

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine?
The IUPAC name of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine (CID 46938082) is N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine.
What is the SMILES notation for N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine?
The canonical SMILES for N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine is COc1cc2c(Nc3ccc(Br)cc3F)ncnc2cc1OCC1CC[N+](C)(Cc2c([N+](=O)[O-])ncn2C)CC1.
What is the InChIKey of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine?
The InChIKey is LPFZVDGNTWZDLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30BrFN7O4/c1-34-16-32-27(35(37)38)23(34)13-36(2)8-6-17(7-9-36)14-40-25-12-22-19(11-24(25)39-3)26(31-15-30-22)33-21-5-4-18(28)10-20(21)29/h4-5,10-12,15-17H,6-9,13-14H2,1-3H3,(H,30,31,33)/q+1.
What are the key properties of N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine?
N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine has a molecular weight of 615.48 g/mol, XLogP of 5.36, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-2-fluorophenyl)-6-methoxy-7-[[1-methyl-1-[(3-methyl-5-nitroimidazol-4-yl)methyl]piperidin-1-ium-4-yl]methoxy]quinazolin-4-amine is sourced from PubChem (CID 46938082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).