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

C20H18F3N7O2 — CID 146423021

IUPAC(2S)-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-/m0/s1
InChIKeyQIYRTYIAEIJBNU-IBGZPJMESA-N
MW445.41 g/mol
LogP2.69
Rot. Bonds5

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

(2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol (PubChem CID 146423021) has the molecular formula C20H18F3N7O2 and a molecular weight of 445.41 g/mol. Its IUPAC name is (2S)-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(2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol
PubChem CID146423021
Molecular FormulaC20H18F3N7O2
Molecular Weight445.41 g/mol
Exact Mass445.15
IUPAC Name(2S)-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-/m0/s1
InChIKeyQIYRTYIAEIJBNU-IBGZPJMESA-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

Analyze (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol with MolForge

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Launch Full Analysis

Related Compounds

N8-[(2S)-3,3-dimethylbutan-2-yl]-N2-[2-methoxy-4-(1-methyl-1H-pyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386882
N2-(2-Methoxy-4-(1-Methyl-1h-Pyrazol-4-Yl)phenyl)-N8-Neopentylpyrido[3,4-D]pyrimidine-2,8-Diamine
CID 73387064
4-[8-Methoxy-2-[(1-methylpyrazol-4-yl)amino]quinazolin-6-yl]phenol
CID 162423119
N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 73386768
8-N-cyclohexyl-2-N-[2-methoxy-4-(1-methylpyrazol-4-yl)phenyl]pyrido[3,4-d]pyrimidine-2,8-diamine
CID 73386878
2-N-[4-(2,3-dimethylimidazol-4-yl)-2-methoxyphenyl]-8-N-(2,2-dimethylpropyl)-6-methylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 73387151
N2-(4-(1,2-dimethyl-1H-imidazol-5-yl)-2-methoxyphenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 89996108
N2-(4-(1,5-dimethyl-1H-pyrazol-4-yl)-2-methoxyphenyl)-N8-neopentylpyrido[3,4-d]pyrimidine-2,8-diamine
CID 90000938
N-(2,4-dimethoxyphenyl)-8-(1-methylpyrazol-4-yl)pyrido[3,4-d]pyrimidin-2-amine
CID 119025603
5-[[4-(Dimethylamino)-8-methoxy-2-methylquinolin-6-yl]methyl]pyrimidine-2,4-diamine
CID 14570339
N-(1-methyl-1H-pyrazol-3-yl)-6-(pyrazin-2-yloxy)quinazolin-4-amine
CID 23160279
5-[(8-Methoxy-4-methylquinolin-6-yl)methyl]pyrimidine-2,4-diamine
CID 23323035

Frequently Asked Questions

What is the IUPAC name of (2S)-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 (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol (CID 146423021) is (2S)-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 (2S)-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 (2S)-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 (2S)-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-IBGZPJMESA-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-/m0/s1.
What are the key properties of (2S)-2-[6-[[4-(2-amino-8-methoxyquinazolin-4-yl)triazol-1-yl]methyl]-2-pyridinyl]-1,1,1-trifluoropropan-2-ol?
(2S)-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 (2S)-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 146423021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).