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

C21H18F2N6O — CID 155340249

IUPAC6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine
SMILESCOc1cc(-c2ccc(C(F)F)cn2)cc2c(NCc3ccc(C)nn3)ncnc12
InChIInChI=1S/C21H18F2N6O/c1-12-3-5-15(29-28-12)10-25-21-16-7-14(8-18(30-2)19(16)26-11-27-21)17-6-4-13(9-24-17)20(22)23/h3-9,11,20H,10H2,1-2H3,(H,25,26,27)
InChIKeySQJPNEBJZVVYIY-UHFFFAOYSA-N
MW408.41 g/mol
LogP4.35
Rot. Bonds6

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

6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine (PubChem CID 155340249) has the molecular formula C21H18F2N6O and a molecular weight of 408.41 g/mol. Its IUPAC name is 6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine.

Molecular Properties

Compound Name6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine
PubChem CID155340249
Molecular FormulaC21H18F2N6O
Molecular Weight408.41 g/mol
Exact Mass408.15
IUPAC Name6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine
SMILESCOc1cc(-c2ccc(C(F)F)cn2)cc2c(NCc3ccc(C)nn3)ncnc12
InChIInChI=1S/C21H18F2N6O/c1-12-3-5-15(29-28-12)10-25-21-16-7-14(8-18(30-2)19(16)26-11-27-21)17-6-4-13(9-24-17)20(22)23/h3-9,11,20H,10H2,1-2H3,(H,25,26,27)
InChIKeySQJPNEBJZVVYIY-UHFFFAOYSA-N
XLogP4.35
TPSA85.71 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.41
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine?
The IUPAC name of 6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine (CID 155340249) is 6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine.
What is the SMILES notation for 6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine?
The canonical SMILES for 6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine is COc1cc(-c2ccc(C(F)F)cn2)cc2c(NCc3ccc(C)nn3)ncnc12.
What is the InChIKey of 6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine?
The InChIKey is SQJPNEBJZVVYIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O/c1-12-3-5-15(29-28-12)10-25-21-16-7-14(8-18(30-2)19(16)26-11-27-21)17-6-4-13(9-24-17)20(22)23/h3-9,11,20H,10H2,1-2H3,(H,25,26,27).
What are the key properties of 6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine?
6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine has a molecular weight of 408.41 g/mol, XLogP of 4.35, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[5-(difluoromethyl)-2-pyridinyl]-8-methoxy-N-[(6-methylpyridazin-3-yl)methyl]quinazolin-4-amine is sourced from PubChem (CID 155340249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).