N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine

C27H26ClFN4O2 — CID 68885046

IUPACN-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
SMILESCN1CCC(Oc2cc(OCc3ccccc3)cc3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIInChI=1S/C27H26ClFN4O2/c1-33-11-9-20(10-12-33)35-25-15-21(34-16-18-5-3-2-4-6-18)14-24-26(25)27(31-17-30-24)32-19-7-8-23(29)22(28)13-19/h2-8,13-15,17,20H,9-12,16H2,1H3,(H,30,31,32)
InChIKeyNTAGAKZEIOSHEU-UHFFFAOYSA-N
MW492.98 g/mol
LogP6.22
Rot. Bonds7

About N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine

N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine (PubChem CID 68885046) has the molecular formula C27H26ClFN4O2 and a molecular weight of 492.98 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
PubChem CID68885046
Molecular FormulaC27H26ClFN4O2
Molecular Weight492.98 g/mol
Exact Mass492.17
IUPAC NameN-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
SMILESCN1CCC(Oc2cc(OCc3ccccc3)cc3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1
InChIInChI=1S/C27H26ClFN4O2/c1-33-11-9-20(10-12-33)35-25-15-21(34-16-18-5-3-2-4-6-18)14-24-26(25)27(31-17-30-24)32-19-7-8-23(29)22(28)13-19/h2-8,13-15,17,20H,9-12,16H2,1H3,(H,30,31,32)
InChIKeyNTAGAKZEIOSHEU-UHFFFAOYSA-N
XLogP6.22
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500492.98
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68887058
N-(3-bromophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885074
2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol
CID 68891336
7-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68955817
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(2-methoxyethoxy)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68885707
N-[4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 10163319
N-(3-chloro-4-fluorophenyl)-7-[3-(4-methylpiperazin-1-yl)propoxy]-5-(oxolan-3-yloxy)quinazolin-4-amine
CID 10186116
N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68887849
N-(3-chloro-4-fluorophenyl)-7-[2-[2-methoxyethyl(methyl)amino]ethoxy]-5-(oxan-4-yloxy)quinazolin-4-amine
CID 68885905
7-(2-methoxyethoxy)-N-(3-methylphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68891341
azepan-1-yl-[2-chloro-4-[[7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]amino]phenyl]methanone;hydrochloride
CID 68889068
2-chloro-4-N-[5-(1-methylpiperidin-4-yl)oxyquinazolin-4-yl]-1-N-pyridin-2-ylbenzene-1,4-diamine;hydrochloride
CID 69456392

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine (CID 68885046) is N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine is CN1CCC(Oc2cc(OCc3ccccc3)cc3ncnc(Nc4ccc(F)c(Cl)c4)c23)CC1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine?
The InChIKey is NTAGAKZEIOSHEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClFN4O2/c1-33-11-9-20(10-12-33)35-25-15-21(34-16-18-5-3-2-4-6-18)14-24-26(25)27(31-17-30-24)32-19-7-8-23(29)22(28)13-19/h2-8,13-15,17,20H,9-12,16H2,1H3,(H,30,31,32).
What are the key properties of N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine?
N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine has a molecular weight of 492.98 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine is sourced from PubChem (CID 68885046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).