N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

C27H25F3N4O2 — CID 68882758

IUPACN-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5c(F)cccc5F)c(F)c4)c23)CC1
InChIInChI=1S/C27H25F3N4O2/c1-34-12-10-18(11-13-34)36-25-7-3-6-23-26(25)27(32-16-31-23)33-17-8-9-24(22(30)14-17)35-15-19-20(28)4-2-5-21(19)29/h2-9,14,16,18H,10-13,15H2,1H3,(H,31,32,33)
InChIKeyUURKESQEQUQVTR-UHFFFAOYSA-N
MW494.52 g/mol
LogP5.84
Rot. Bonds7

About N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine

N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (PubChem CID 68882758) has the molecular formula C27H25F3N4O2 and a molecular weight of 494.52 g/mol. Its IUPAC name is N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
PubChem CID68882758
Molecular FormulaC27H25F3N4O2
Molecular Weight494.52 g/mol
Exact Mass494.19
IUPAC NameN-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine
SMILESCN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5c(F)cccc5F)c(F)c4)c23)CC1
InChIInChI=1S/C27H25F3N4O2/c1-34-12-10-18(11-13-34)36-25-7-3-6-23-26(25)27(32-16-31-23)33-17-8-9-24(22(30)14-17)35-15-19-20(28)4-2-5-21(19)29/h2-9,14,16,18H,10-13,15H2,1H3,(H,31,32,33)
InChIKeyUURKESQEQUQVTR-UHFFFAOYSA-N
XLogP5.84
TPSA59.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.52
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The IUPAC name of N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine (CID 68882758) is N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine.
What is the SMILES notation for N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The canonical SMILES for N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is CN1CCC(Oc2cccc3ncnc(Nc4ccc(OCc5c(F)cccc5F)c(F)c4)c23)CC1.
What is the InChIKey of N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
The InChIKey is UURKESQEQUQVTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25F3N4O2/c1-34-12-10-18(11-13-34)36-25-7-3-6-23-26(25)27(32-16-31-23)33-17-8-9-24(22(30)14-17)35-15-19-20(28)4-2-5-21(19)29/h2-9,14,16,18H,10-13,15H2,1H3,(H,31,32,33).
What are the key properties of N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine?
N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine has a molecular weight of 494.52 g/mol, XLogP of 5.84, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2,6-difluorophenyl)methoxy]-3-fluorophenyl]-5-(1-methylpiperidin-4-yl)oxyquinazolin-4-amine is sourced from PubChem (CID 68882758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).