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

C34H32ClFN4O3 — CID 68887058

IUPACN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
SMILESCN1CCC(Oc2cc(OCc3ccccc3)cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIInChI=1S/C34H32ClFN4O3/c1-40-14-12-27(13-15-40)43-32-19-28(41-20-23-6-3-2-4-7-23)18-30-33(32)34(38-22-37-30)39-26-10-11-31(29(35)17-26)42-21-24-8-5-9-25(36)16-24/h2-11,16-19,22,27H,12-15,20-21H2,1H3,(H,37,38,39)
InChIKeyKOIXCJDCTAFCOW-UHFFFAOYSA-N
MW599.11 g/mol
LogP7.80
Rot. Bonds10

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

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine (PubChem CID 68887058) has the molecular formula C34H32ClFN4O3 and a molecular weight of 599.11 g/mol. Its IUPAC name is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
PubChem CID68887058
Molecular FormulaC34H32ClFN4O3
Molecular Weight599.11 g/mol
Exact Mass598.21
IUPAC NameN-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
SMILESCN1CCC(Oc2cc(OCc3ccccc3)cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1
InChIInChI=1S/C34H32ClFN4O3/c1-40-14-12-27(13-15-40)43-32-19-28(41-20-23-6-3-2-4-7-23)18-30-33(32)34(38-22-37-30)39-26-10-11-31(29(35)17-26)42-21-24-8-5-9-25(36)16-24/h2-11,16-19,22,27H,12-15,20-21H2,1H3,(H,37,38,39)
InChIKeyKOIXCJDCTAFCOW-UHFFFAOYSA-N
XLogP7.80
TPSA68.74 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.11
LogP ≤ 57.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-7-(2-methoxyethoxy)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68885707
N-(3-chloro-4-fluorophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885046
N-[4-[(3-fluorophenyl)methoxy]phenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 10163319
N-(3-bromophenyl)-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine
CID 68885074
7-methoxy-N-(3-methyl-4-phenylmethoxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68955817
2-[2-[4-(3-chloro-4-fluoroanilino)-5-(1-methylpiperidin-4-yl)oxyquinazolin-7-yl]oxyethyl-methylamino]ethanol
CID 68891336
N-[4-[(2-fluorophenyl)methoxy]-3-methylphenyl]-7-methoxy-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68887849
N-(3-chloro-4-pyrimidin-2-yloxyphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68883097
7-(2-methoxyethoxy)-N-(3-methylphenyl)-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
CID 68891341
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[5-[(4-methylpiperazin-1-yl)methyl]furan-2-yl]thieno[3,2-d]pyrimidin-4-amine
CID 44571449
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-6-[(5E)-5-[(4-methylpiperazin-1-yl)methylidene]-4H-triazol-3-yl]quinazolin-4-amine
CID 71494253
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-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine?
The IUPAC name of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine (CID 68887058) is N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine.
What is the SMILES notation for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine?
The canonical SMILES for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine is CN1CCC(Oc2cc(OCc3ccccc3)cc3ncnc(Nc4ccc(OCc5cccc(F)c5)c(Cl)c4)c23)CC1.
What is the InChIKey of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine?
The InChIKey is KOIXCJDCTAFCOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H32ClFN4O3/c1-40-14-12-27(13-15-40)43-32-19-28(41-20-23-6-3-2-4-7-23)18-30-33(32)34(38-22-37-30)39-26-10-11-31(29(35)17-26)42-21-24-8-5-9-25(36)16-24/h2-11,16-19,22,27H,12-15,20-21H2,1H3,(H,37,38,39).
What are the key properties of N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine?
N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine has a molecular weight of 599.11 g/mol, XLogP of 7.80, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-chloro-4-[(3-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxy-7-phenylmethoxyquinazolin-4-amine is sourced from PubChem (CID 68887058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).