3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one

C22H24FN7O3 — CID 146327381

IUPAC3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one
SMILESCOc1cc(F)cc2c(-c3cn(Cc4cccn(C(C)C(C)(C)O)c4=O)nn3)nc(N)nc12
InChIInChI=1S/C22H24FN7O3/c1-12(22(2,3)32)30-7-5-6-13(20(30)31)10-29-11-16(27-28-29)18-15-8-14(23)9-17(33-4)19(15)26-21(24)25-18/h5-9,11-12,32H,10H2,1-4H3,(H2,24,25,26)
InChIKeyFYDUACLZEGJDFV-UHFFFAOYSA-N
MW453.48 g/mol
LogP2.16
Rot. Bonds6

About 3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one

3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one (PubChem CID 146327381) has the molecular formula C22H24FN7O3 and a molecular weight of 453.48 g/mol. Its IUPAC name is 3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one.

Molecular Properties

Compound Name3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one
PubChem CID146327381
Molecular FormulaC22H24FN7O3
Molecular Weight453.48 g/mol
Exact Mass453.19
IUPAC Name3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one
SMILESCOc1cc(F)cc2c(-c3cn(Cc4cccn(C(C)C(C)(C)O)c4=O)nn3)nc(N)nc12
InChIInChI=1S/C22H24FN7O3/c1-12(22(2,3)32)30-7-5-6-13(20(30)31)10-29-11-16(27-28-29)18-15-8-14(23)9-17(33-4)19(15)26-21(24)25-18/h5-9,11-12,32H,10H2,1-4H3,(H2,24,25,26)
InChIKeyFYDUACLZEGJDFV-UHFFFAOYSA-N
XLogP2.16
TPSA133.97 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.48
LogP ≤ 52.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[(2S)-3-hydroxy-3-methylhexan-2-yl]pyridin-2-one
CID 146327290
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(1-methoxypropan-2-yl)pyridin-2-one
CID 146327501
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[1-(1-hydroxycycloprop-2-en-1-yl)ethyl]pyridin-2-one
CID 146327496
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-ethylpyridin-2-one
CID 146327370
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]pyridin-2-one
CID 146327389
3-[[4-(2-amino-8-methoxyquinazolin-4-yl)pyrazol-1-yl]methyl]-1-propan-2-ylpyridin-2-one;3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[(1S)-1-(1-hydroxycyclopropyl)ethyl]pyridin-2-one;3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[(2S)-3-hydroxy-3-methylbutan-2-yl]pyridin-2-one;3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-methylpyridin-2-one;3-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-[(3S)-oxolan-3-yl]pyridin-2-one;3-[[4-(2-amino-8-methylquinazolin-4-yl)pyrazol-1-yl]methyl]-1-ethylpyridin-2-one;methane
CID 161355979
2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-[(2S)-1,1,1-trifluoro-2-hydroxypropan-2-yl]pyridin-1-ium-1-carboxylic acid
CID 169085458
(2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-oxidopyridin-1-ium-2-yl]-1,1,1-trifluoropropan-2-ol
CID 146423025
4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine
CID 159766753
2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-6-(1,1,3-trifluoro-2-hydroxypropan-2-yl)pyridin-1-ium-1-carboxylate
CID 175404091
2-[6-[[4-(2-amino-7-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-hydroxypyridin-1-ium-2-yl]propan-2-ol
CID 146436662
8-methoxy-4-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]quinazolin-2-amine
CID 135382318

Frequently Asked Questions

What is the IUPAC name of 3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one?
The IUPAC name of 3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one (CID 146327381) is 3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one.
What is the SMILES notation for 3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one?
The canonical SMILES for 3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one is COc1cc(F)cc2c(-c3cn(Cc4cccn(C(C)C(C)(C)O)c4=O)nn3)nc(N)nc12.
What is the InChIKey of 3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one?
The InChIKey is FYDUACLZEGJDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24FN7O3/c1-12(22(2,3)32)30-7-5-6-13(20(30)31)10-29-11-16(27-28-29)18-15-8-14(23)9-17(33-4)19(15)26-21(24)25-18/h5-9,11-12,32H,10H2,1-4H3,(H2,24,25,26).
What are the key properties of 3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one?
3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one has a molecular weight of 453.48 g/mol, XLogP of 2.16, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-(2-amino-6-fluoro-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-1-(3-hydroxy-3-methylbutan-2-yl)pyridin-2-one is sourced from PubChem (CID 146327381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).