N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C29H31FN4O3 — CID 68887849

IUPACN-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(OCc4ccccc4F)c(C)c3)ncnc2c1
InChIInChI=1S/C29H31FN4O3/c1-19-14-21(8-9-26(19)36-17-20-6-4-5-7-24(20)30)33-29-28-25(31-18-32-29)15-23(35-3)16-27(28)37-22-10-12-34(2)13-11-22/h4-9,14-16,18,22H,10-13,17H2,1-3H3,(H,31,32,33)
InChIKeyWOVXENBQMAJBAX-UHFFFAOYSA-N
MW502.59 g/mol
LogP5.88
Rot. Bonds8

About N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 68887849) has the molecular formula C29H31FN4O3 and a molecular weight of 502.59 g/mol. Its IUPAC name is N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID68887849
Molecular FormulaC29H31FN4O3
Molecular Weight502.59 g/mol
Exact Mass502.24
IUPAC NameN-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCOc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(OCc4ccccc4F)c(C)c3)ncnc2c1
InChIInChI=1S/C29H31FN4O3/c1-19-14-21(8-9-26(19)36-17-20-6-4-5-7-24(20)30)33-29-28-25(31-18-32-29)15-23(35-3)16-27(28)37-22-10-12-34(2)13-11-22/h4-9,14-16,18,22H,10-13,17H2,1-3H3,(H,31,32,33)
InChIKeyWOVXENBQMAJBAX-UHFFFAOYSA-N
XLogP5.88
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.59
LogP ≤ 55.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

7-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68955817
N-[4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 10163319
N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885046
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68887058
7-(2-methoxyethoxy)-N-(3-methylphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68891341
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(2-methoxyethoxy)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68885707
N-(3-bromophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885074
azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
CID 68889068
2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol
CID 68891336
5-(3,3-difluoro-1-methylpiperidin-4-yl)oxy-N-[4-[(6-fluoro-[1,2,4]triazolo[1,5-a]pyridin-7-yl)oxy]-3-methylphenyl]-7-methoxyquinazolin-4-amine
CID 159238838
N-(5-chloronaphthalen-1-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140771
N-(3H-1,2-benzodioxol-7-yl)-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine;dihydrochloride
CID 22140758

Frequently Asked Questions

What is the IUPAC name of N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 68887849) is N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is COc1cc(OC2CCN(C)CC2)c2c(Nc3ccc(OCc4ccccc4F)c(C)c3)ncnc2c1.
What is the InChIKey of N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is WOVXENBQMAJBAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31FN4O3/c1-19-14-21(8-9-26(19)36-17-20-6-4-5-7-24(20)30)33-29-28-25(31-18-32-29)15-23(35-3)16-27(28)37-22-10-12-34(2)13-11-22/h4-9,14-16,18,22H,10-13,17H2,1-3H3,(H,31,32,33).
What are the key properties of N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 502.59 g/mol, XLogP of 5.88, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 68887849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).