N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine

C21H17ClF3N5O2 — CID 172621914

IUPACN-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(C)c1cnn(C(F)F)c1
InChIInChI=1S/C21H17ClF3N5O2/c1-11(12-8-28-30(9-12)21(24)25)32-18-6-13-16(7-17(18)31-2)26-10-27-20(13)29-15-5-3-4-14(22)19(15)23/h3-11,21H,1-2H3,(H,26,27,29)
InChIKeyLRMHXYGMIZGGNX-UHFFFAOYSA-N
MW463.85 g/mol
LogP5.91
Rot. Bonds7

About N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine

N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine (PubChem CID 172621914) has the molecular formula C21H17ClF3N5O2 and a molecular weight of 463.85 g/mol. Its IUPAC name is N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine
PubChem CID172621914
Molecular FormulaC21H17ClF3N5O2
Molecular Weight463.85 g/mol
Exact Mass463.10
IUPAC NameN-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine
SMILESCOc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(C)c1cnn(C(F)F)c1
InChIInChI=1S/C21H17ClF3N5O2/c1-11(12-8-28-30(9-12)21(24)25)32-18-6-13-16(7-17(18)31-2)26-10-27-20(13)29-15-5-3-4-14(22)19(15)23/h3-11,21H,1-2H3,(H,26,27,29)
InChIKeyLRMHXYGMIZGGNX-UHFFFAOYSA-N
XLogP5.91
TPSA74.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.85
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3-chloro-2-fluorophenyl)-7-methoxy-6-octan-4-yloxyquinazolin-4-amine
CID 143282534
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[1-[methyl(propan-2-yl)amino]propan-2-yloxy]quinazolin-4-amine
CID 143021800
6-(4-aminocyclohexyl)oxy-N-(3-chloro-2-fluorophenyl)-7-methoxyquinazolin-4-amine
CID 25017541
1-[2-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxybutyl-methylamino]-3-methylpentan-2-one
CID 143021806
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[(propan-2-ylamino)methyl]quinazolin-4-amine
CID 69047474
N-(3-chloro-2-fluorophenyl)-6-(chloromethyl)-7-methoxyquinazolin-4-amine;ethane
CID 143086548
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-(methylaminomethyl)quinazolin-4-amine
CID 141120249
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidine-1-carboxylic acid
CID 69435585
1-[4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxypiperidin-1-yl]ethanone
CID 10433617
6-bromo-N-(3-chloro-2-fluorophenyl)-7-(difluoromethoxy)quinazolin-4-amine
CID 146246322
4-[4-(3-chloro-2-fluoroanilino)-7-methoxyquinazolin-6-yl]oxy-N-(4-ethoxybutyl)-5-(methylamino)pentanamide
CID 143021863
N-(3-chloro-2-fluorophenyl)-7-methoxy-6-[[(2S)-pyrrolidin-2-yl]methoxy]quinazolin-4-amine
CID 68522303

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine (CID 172621914) is N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine is COc1cc2ncnc(Nc3cccc(Cl)c3F)c2cc1OC(C)c1cnn(C(F)F)c1.
What is the InChIKey of N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine?
The InChIKey is LRMHXYGMIZGGNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClF3N5O2/c1-11(12-8-28-30(9-12)21(24)25)32-18-6-13-16(7-17(18)31-2)26-10-27-20(13)29-15-5-3-4-14(22)19(15)23/h3-11,21H,1-2H3,(H,26,27,29).
What are the key properties of N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine?
N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine has a molecular weight of 463.85 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-2-fluorophenyl)-6-[1-[1-(difluoromethyl)pyrazol-4-yl]ethoxy]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 172621914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).