4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine

C22H26N7O2+ — CID 159766753

IUPAC4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine
SMILESCCC(C)(C)c1cccc(Cn2cc(-c3nc(N)nc4c(OC)cccc34)nn2)[n+]1O
InChIInChI=1S/C22H26N7O2/c1-5-22(2,3)18-11-6-8-14(29(18)30)12-28-13-16(26-27-28)19-15-9-7-10-17(31-4)20(15)25-21(23)24-19/h6-11,13,30H,5,12H2,1-4H3,(H2,23,24,25)/q+1
InChIKeyNFPHNXXRNLSOIS-UHFFFAOYSA-N
MW420.50 g/mol
LogP2.74
Rot. Bonds6

About 4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine

4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine (PubChem CID 159766753) has the molecular formula C22H26N7O2+ and a molecular weight of 420.50 g/mol. Its IUPAC name is 4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine.

Molecular Properties

Compound Name4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine
PubChem CID159766753
Molecular FormulaC22H26N7O2+
Molecular Weight420.50 g/mol
Exact Mass420.21
IUPAC Name4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine
SMILESCCC(C)(C)c1cccc(Cn2cc(-c3nc(N)nc4c(OC)cccc34)nn2)[n+]1O
InChIInChI=1S/C22H26N7O2/c1-5-22(2,3)18-11-6-8-14(29(18)30)12-28-13-16(26-27-28)19-15-9-7-10-17(31-4)20(15)25-21(23)24-19/h6-11,13,30H,5,12H2,1-4H3,(H2,23,24,25)/q+1
InChIKeyNFPHNXXRNLSOIS-UHFFFAOYSA-N
XLogP2.74
TPSA115.85 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-hydroxyl_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

(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
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
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
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
8-methoxy-4-[1-(1H-pyrazol-5-ylmethyl)triazol-4-yl]quinazolin-2-amine
CID 135382318
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-[(2S)-3-hydroxy-3-methylhexan-2-yl]pyridin-2-one
CID 146327290
8-methoxy-4-[1-[[6-(methoxymethyl)-2-pyridinyl]methyl]triazol-4-yl]quinazolin-2-amine;oxolane
CID 142468444
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-[(3R)-1-(2-hydroxy-2-methylpropanoyl)pyrrolidin-3-yl]pyridin-2-one
CID 146327389
(2Z,4Z)-2-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-5-[1-(1-hydroxycyclopropyl)ethyl-methylamino]penta-2,4-dienal
CID 146327493

Frequently Asked Questions

What is the IUPAC name of 4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine?
The IUPAC name of 4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine (CID 159766753) is 4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine.
What is the SMILES notation for 4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine?
The canonical SMILES for 4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine is CCC(C)(C)c1cccc(Cn2cc(-c3nc(N)nc4c(OC)cccc34)nn2)[n+]1O.
What is the InChIKey of 4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine?
The InChIKey is NFPHNXXRNLSOIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N7O2/c1-5-22(2,3)18-11-6-8-14(29(18)30)12-28-13-16(26-27-28)19-15-9-7-10-17(31-4)20(15)25-21(23)24-19/h6-11,13,30H,5,12H2,1-4H3,(H2,23,24,25)/q+1.
What are the key properties of 4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine?
4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine has a molecular weight of 420.50 g/mol, XLogP of 2.74, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-[[1-hydroxy-6-(2-methylbutan-2-yl)pyridin-1-ium-2-yl]methyl]triazol-4-yl]-8-methoxyquinazolin-2-amine is sourced from PubChem (CID 159766753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).