N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine

C22H17F3N4O2 — CID 155364757

IUPACN-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
SMILESCOc1cc(-c2ccc(F)cc2)cc2c(NCc3ccc(OC(F)F)nc3)ncnc12
InChIInChI=1S/C22H17F3N4O2/c1-30-18-9-15(14-3-5-16(23)6-4-14)8-17-20(18)28-12-29-21(17)27-11-13-2-7-19(26-10-13)31-22(24)25/h2-10,12,22H,11H2,1H3,(H,27,28,29)
InChIKeyJQFRIZLWNLLLKA-UHFFFAOYSA-N
MW426.40 g/mol
LogP5.05
Rot. Bonds7

About N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine

N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine (PubChem CID 155364757) has the molecular formula C22H17F3N4O2 and a molecular weight of 426.40 g/mol. Its IUPAC name is N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine.

Molecular Properties

Compound NameN-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
PubChem CID155364757
Molecular FormulaC22H17F3N4O2
Molecular Weight426.40 g/mol
Exact Mass426.13
IUPAC NameN-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine
SMILESCOc1cc(-c2ccc(F)cc2)cc2c(NCc3ccc(OC(F)F)nc3)ncnc12
InChIInChI=1S/C22H17F3N4O2/c1-30-18-9-15(14-3-5-16(23)6-4-14)8-17-20(18)28-12-29-21(17)27-11-13-2-7-19(26-10-13)31-22(24)25/h2-10,12,22H,11H2,1H3,(H,27,28,29)
InChIKeyJQFRIZLWNLLLKA-UHFFFAOYSA-N
XLogP5.05
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.40
LogP ≤ 55.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
The IUPAC name of N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine (CID 155364757) is N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine.
What is the SMILES notation for N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
The canonical SMILES for N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine is COc1cc(-c2ccc(F)cc2)cc2c(NCc3ccc(OC(F)F)nc3)ncnc12.
What is the InChIKey of N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
The InChIKey is JQFRIZLWNLLLKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3N4O2/c1-30-18-9-15(14-3-5-16(23)6-4-14)8-17-20(18)28-12-29-21(17)27-11-13-2-7-19(26-10-13)31-22(24)25/h2-10,12,22H,11H2,1H3,(H,27,28,29).
What are the key properties of N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine?
N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine has a molecular weight of 426.40 g/mol, XLogP of 5.05, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[6-(difluoromethoxy)-3-pyridinyl]methyl]-6-(4-fluorophenyl)-8-methoxyquinazolin-4-amine is sourced from PubChem (CID 155364757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).