5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine

C34H32F4N4O3 — CID 167216009

IUPAC5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine
SMILESC=CC(=C1CCC1)N1CCC(F)(F)C(Oc2cc(OC)cc3ncnc(Nc4cc(-c5ccc(F)cc5F)ccc4OC)c23)C1
InChIInChI=1S/C34H32F4N4O3/c1-4-28(20-6-5-7-20)42-13-12-34(37,38)31(18-42)45-30-17-23(43-2)16-27-32(30)33(40-19-39-27)41-26-14-21(8-11-29(26)44-3)24-10-9-22(35)15-25(24)36/h4,8-11,14-17,19,31H,1,5-7,12-13,18H2,2-3H3,(H,39,40,41)
InChIKeyYSBQQYBGQULDAM-UHFFFAOYSA-N
MW620.65 g/mol
LogP8.05
Rot. Bonds9

About 5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine

5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine (PubChem CID 167216009) has the molecular formula C34H32F4N4O3 and a molecular weight of 620.65 g/mol. Its IUPAC name is 5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine.

Molecular Properties

Compound Name5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine
PubChem CID167216009
Molecular FormulaC34H32F4N4O3
Molecular Weight620.65 g/mol
Exact Mass620.24
IUPAC Name5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine
SMILESC=CC(=C1CCC1)N1CCC(F)(F)C(Oc2cc(OC)cc3ncnc(Nc4cc(-c5ccc(F)cc5F)ccc4OC)c23)C1
InChIInChI=1S/C34H32F4N4O3/c1-4-28(20-6-5-7-20)42-13-12-34(37,38)31(18-42)45-30-17-23(43-2)16-27-32(30)33(40-19-39-27)41-26-14-21(8-11-29(26)44-3)24-10-9-22(35)15-25(24)36/h4,8-11,14-17,19,31H,1,5-7,12-13,18H2,2-3H3,(H,39,40,41)
InChIKeyYSBQQYBGQULDAM-UHFFFAOYSA-N
XLogP8.05
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500620.65
LogP ≤ 58.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine with MolForge

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Related Compounds

N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 10279981
N-(2-chloro-5-methoxyphenyl)-7-[3-(morpholin-4-yl)propoxy]-5-(propan-2-yloxy)quinazolin-4-amine
CID 10288960
N-1,3-benzodioxol-4-yl-7-methoxy-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine
CID 11974019
1-[2-Fluoro-4-[[5-(3-morpholin-4-ylpropoxy)-2,3-dihydro-[1,4]dioxino[2,3-f]quinazolin-10-yl]oxy]phenyl]-3-[2-fluoro-5-(trifluoromethyl)phenyl]urea
CID 146403681
N-(2-chloro-5-methoxyphenyl)-5-(cyclohexyloxy)-7-[3-(morpholin-4-yl)propoxy]quinazolin-4-amine
CID 11974016
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-7-methoxy-5-[(1-methylpiperidin-4-yl)oxy]quinazolin-4-amine dihydrochloride
CID 11974020
N-(2,3-dihydro-1,4-benzodioxin-5-yl)-5-(oxan-4-yloxy)-7-[2-(pyrrolidin-1-yl)ethoxy]quinazolin-4-amine dihydrochloride
CID 11974115
4-(3-Chloro-4-fluoroanilino)-7-methoxy-5-(1-methylpiperidin-4-yloxy)quinazoline
CID 10180188
N-(3-chloro-4-fluorophenyl)-7-(3-(4-methylpiperazin-1-yl)propoxy)-5-(tetrahydro-2H-pyran-4-yloxy)quinazolin-4-amine
CID 44409211
N-(3-chloro-4-fluorophenyl)-5-(1-ethylpiperidin-4-yl)oxy-7-methoxyquinazolin-4-amine
CID 44409288
4-(3-Chloro-4-fluoroanilino)-7-methoxy-5-(piperidin-4-yloxy)quinazoline
CID 44409347
4-(3-Chloro-4-fluoroanilino)-7-methoxy-5-(1-propylpiperidin-4-yloxy)quinazoline
CID 44409388

Frequently Asked Questions

What is the IUPAC name of 5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine?
The IUPAC name of 5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine (CID 167216009) is 5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine.
What is the SMILES notation for 5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine?
The canonical SMILES for 5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine is C=CC(=C1CCC1)N1CCC(F)(F)C(Oc2cc(OC)cc3ncnc(Nc4cc(-c5ccc(F)cc5F)ccc4OC)c23)C1.
What is the InChIKey of 5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine?
The InChIKey is YSBQQYBGQULDAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32F4N4O3/c1-4-28(20-6-5-7-20)42-13-12-34(37,38)31(18-42)45-30-17-23(43-2)16-27-32(30)33(40-19-39-27)41-26-14-21(8-11-29(26)44-3)24-10-9-22(35)15-25(24)36/h4,8-11,14-17,19,31H,1,5-7,12-13,18H2,2-3H3,(H,39,40,41).
What are the key properties of 5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine?
5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine has a molecular weight of 620.65 g/mol, XLogP of 8.05, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-(1-cyclobutylideneprop-2-enyl)-4,4-difluoropiperidin-3-yl]oxy-N-[5-(2,4-difluorophenyl)-2-methoxyphenyl]-7-methoxyquinazolin-4-amine is sourced from PubChem (CID 167216009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).