(2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol

C20H18F3N7O2 — CID 135373074

IUPAC(2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESCOc1cccc2c(-c3cn(Cc4cccc([C@@](C)(O)C(F)(F)F)n4)nn3)nc(N)nc12
InChIInChI=1S/C20H18F3N7O2/c1-19(31,20(21,22)23)15-8-3-5-11(25-15)9-30-10-13(28-29-30)16-12-6-4-7-14(32-2)17(12)27-18(24)26-16/h3-8,10,31H,9H2,1-2H3,(H2,24,26,27)/t19-/m1/s1
InChIKeyQIYRTYIAEIJBNU-LJQANCHMSA-N
MW445.41 g/mol
LogP2.69
Rot. Bonds5

About (2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol

(2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 135373074) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is (2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol.

Molecular Properties

Compound Name(2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
PubChem CID135373074
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name(2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
SMILESCOc1cccc2c(-c3cn(Cc4cccc([C@@](C)(O)C(F)(F)F)n4)nn3)nc(N)nc12
InChIInChI=1S/C20H18F3N7O2/c1-19(31,20(21,22)23)15-8-3-5-11(25-15)9-30-10-13(28-29-30)16-12-6-4-7-14(32-2)17(12)27-18(24)26-16/h3-8,10,31H,9H2,1-2H3,(H2,24,26,27)/t19-/m1/s1
InChIKeyQIYRTYIAEIJBNU-LJQANCHMSA-N
XLogP2.69
TPSA124.86 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.41
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The IUPAC name of (2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol (CID 135373074) is (2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol.
What is the SMILES notation for (2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The canonical SMILES for (2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol is COc1cccc2c(-c3cn(Cc4cccc([C@@](C)(O)C(F)(F)F)n4)nn3)nc(N)nc12.
What is the InChIKey of (2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
The InChIKey is QIYRTYIAEIJBNU-LJQANCHMSA-N. The full InChI is InChI=1S/C20H18F3N7O2/c1-19(31,20(21,22)23)15-8-3-5-11(25-15)9-30-10-13(28-29-30)16-12-6-4-7-14(32-2)17(12)27-18(24)26-16/h3-8,10,31H,9H2,1-2H3,(H2,24,26,27)/t19-/m1/s1.
What are the key properties of (2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
(2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol has a molecular weight of 445.41 g/mol, XLogP of 2.69, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol is sourced from PubChem (CID 135373074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).