2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

C20H23N7O — CID 155772509

IUPAC2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1ncc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C20H23N7O/c1-27(16-7-14-3-4-15(8-16)24-14)20-21-11-18(25-26-20)17-5-2-12(6-19(17)28)13-9-22-23-10-13/h2,5-6,9-11,14-16,24,28H,3-4,7-8H2,1H3,(H,22,23)/t14-,15+,16?
InChIKeyODXWIAZGFNSANL-XYPWUTKMSA-N
MW377.45 g/mol
LogP2.35
Rot. Bonds4

About 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol

2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (PubChem CID 155772509) has the molecular formula C20H23N7O and a molecular weight of 377.45 g/mol. Its IUPAC name is 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.

Molecular Properties

Compound Name2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
PubChem CID155772509
Molecular FormulaC20H23N7O
Molecular Weight377.45 g/mol
Exact Mass377.20
IUPAC Name2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol
SMILESCN(c1ncc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2
InChIInChI=1S/C20H23N7O/c1-27(16-7-14-3-4-15(8-16)24-14)20-21-11-18(25-26-20)17-5-2-12(6-19(17)28)13-9-22-23-10-13/h2,5-6,9-11,14-16,24,28H,3-4,7-8H2,1H3,(H,22,23)/t14-,15+,16?
InChIKeyODXWIAZGFNSANL-XYPWUTKMSA-N
XLogP2.35
TPSA102.85 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 52.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The IUPAC name of 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol (CID 155772509) is 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol.
What is the SMILES notation for 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The canonical SMILES for 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is CN(c1ncc(-c2ccc(-c3cn[nH]c3)cc2O)nn1)C1C[C@H]2CC[C@@H](C1)N2.
What is the InChIKey of 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
The InChIKey is ODXWIAZGFNSANL-XYPWUTKMSA-N. The full InChI is InChI=1S/C20H23N7O/c1-27(16-7-14-3-4-15(8-16)24-14)20-21-11-18(25-26-20)17-5-2-12(6-19(17)28)13-9-22-23-10-13/h2,5-6,9-11,14-16,24,28H,3-4,7-8H2,1H3,(H,22,23)/t14-,15+,16?.
What are the key properties of 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol?
2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol has a molecular weight of 377.45 g/mol, XLogP of 2.35, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[(1S,5R)-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-6-yl]-5-(1H-pyrazol-4-yl)phenol is sourced from PubChem (CID 155772509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).