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

C27H26F2N4O2 — CID 68882806

IUPACN-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccc5F)c(F)c4)c23)CC1
InChIInChI=1S/C27H26F2N4O2/c1-33-13-11-20(12-14-33)35-25-8-4-7-23-26(25)27(31-17-30-23)32-19-9-10-24(22(29)15-19)34-16-18-5-2-3-6-21(18)28/h2-10,15,17,20H,11-14,16H2,1H3,(H,30,31,32)
InChIKeyPAEPEYZVIWFXHL-UHFFFAOYSA-N
MW476.53 g/mol
LogP5.70
Rot. Bonds7

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

N-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 68882806) has the molecular formula C27H26F2N4O2 and a molecular weight of 476.53 g/mol. Its IUPAC name is N-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID68882806
Molecular FormulaC27H26F2N4O2
Molecular Weight476.53 g/mol
Exact Mass476.20
IUPAC NameN-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccc5F)c(F)c4)c23)CC1
InChIInChI=1S/C27H26F2N4O2/c1-33-13-11-20(12-14-33)35-25-8-4-7-23-26(25)27(31-17-30-23)32-19-9-10-24(22(29)15-19)34-16-18-5-2-3-6-21(18)28/h2-10,15,17,20H,11-14,16H2,1H3,(H,30,31,32)
InChIKeyPAEPEYZVIWFXHL-UHFFFAOYSA-N
XLogP5.70
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.53
LogP ≤ 55.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 68882806) is N-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5ccccc5F)c(F)c4)c23)CC1.
What is the InChIKey of N-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is PAEPEYZVIWFXHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26F2N4O2/c1-33-13-11-20(12-14-33)35-25-8-4-7-23-26(25)27(31-17-30-23)32-19-9-10-24(22(29)15-19)34-16-18-5-2-3-6-21(18)28/h2-10,15,17,20H,11-14,16H2,1H3,(H,30,31,32).
What are the key properties of N-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 476.53 g/mol, XLogP of 5.70, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[(2-fluorophenyl)methoxy]phenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 68882806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).