6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine

C20H16F2N6O — CID 155728250

IUPAC6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine
SMILESCOc1cc(-c2ncc(F)cc2F)cc2c(NCc3ccc(C)nn3)ncnc12
InChIInChI=1S/C20H16F2N6O/c1-11-3-4-14(28-27-11)9-24-20-15-5-12(18-16(22)7-13(21)8-23-18)6-17(29-2)19(15)25-10-26-20/h3-8,10H,9H2,1-2H3,(H,24,25,26)
InChIKeyDDOBFWNYTJNCDI-UHFFFAOYSA-N
MW394.39 g/mol
LogP3.69
Rot. Bonds5

About 6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine

6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine (PubChem CID 155728250) has the molecular formula C20H16F2N6O and a molecular weight of 394.39 g/mol. Its IUPAC name is 6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine
PubChem CID155728250
Molecular FormulaC20H16F2N6O
Molecular Weight394.39 g/mol
Exact Mass394.14
IUPAC Name6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine
SMILESCOc1cc(-c2ncc(F)cc2F)cc2c(NCc3ccc(C)nn3)ncnc12
InChIInChI=1S/C20H16F2N6O/c1-11-3-4-14(28-27-11)9-24-20-15-5-12(18-16(22)7-13(21)8-23-18)6-17(29-2)19(15)25-10-26-20/h3-8,10H,9H2,1-2H3,(H,24,25,26)
InChIKeyDDOBFWNYTJNCDI-UHFFFAOYSA-N
XLogP3.69
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.39
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine?
The IUPAC name of 6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine (CID 155728250) is 6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine is COc1cc(-c2ncc(F)cc2F)cc2c(NCc3ccc(C)nn3)ncnc12.
What is the InChIKey of 6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine?
The InChIKey is DDOBFWNYTJNCDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N6O/c1-11-3-4-14(28-27-11)9-24-20-15-5-12(18-16(22)7-13(21)8-23-18)6-17(29-2)19(15)25-10-26-20/h3-8,10H,9H2,1-2H3,(H,24,25,26).
What are the key properties of 6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine?
6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine has a molecular weight of 394.39 g/mol, XLogP of 3.69, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,5-difluoro-2-pyridinyl)-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine is sourced from PubChem (CID 155728250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).