4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile

C23H23N7OS — CID 167302216

IUPAC4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
SMILESN#Cc1nc(-c2ccc(-c3ncc(N(C4CC4)C4C[C@H]5CC[C@@H](C4)N5)nn3)c(O)c2)cs1
InChIInChI=1S/C23H23N7OS/c24-10-22-27-19(12-32-22)13-1-6-18(20(31)7-13)23-25-11-21(28-29-23)30(16-4-5-16)17-8-14-2-3-15(9-17)26-14/h1,6-7,11-12,14-17,26,31H,2-5,8-9H2/t14-,15+,17?
InChIKeyJWKZAFYAMUXCOC-FKEKPDDDSA-N
MW445.55 g/mol
LogP3.49
Rot. Bonds5

About 4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile

4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (PubChem CID 167302216) has the molecular formula C23H23N7OS and a molecular weight of 445.55 g/mol. Its IUPAC name is 4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile.

Molecular Properties

Compound Name4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
PubChem CID167302216
Molecular FormulaC23H23N7OS
Molecular Weight445.55 g/mol
Exact Mass445.17
IUPAC Name4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile
SMILESN#Cc1nc(-c2ccc(-c3ncc(N(C4CC4)C4C[C@H]5CC[C@@H](C4)N5)nn3)c(O)c2)cs1
InChIInChI=1S/C23H23N7OS/c24-10-22-27-19(12-32-22)13-1-6-18(20(31)7-13)23-25-11-21(28-29-23)30(16-4-5-16)17-8-14-2-3-15(9-17)26-14/h1,6-7,11-12,14-17,26,31H,2-5,8-9H2/t14-,15+,17?
InChIKeyJWKZAFYAMUXCOC-FKEKPDDDSA-N
XLogP3.49
TPSA110.85 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.55
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
The IUPAC name of 4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile (CID 167302216) is 4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile.
What is the SMILES notation for 4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
The canonical SMILES for 4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile is N#Cc1nc(-c2ccc(-c3ncc(N(C4CC4)C4C[C@H]5CC[C@@H](C4)N5)nn3)c(O)c2)cs1.
What is the InChIKey of 4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
The InChIKey is JWKZAFYAMUXCOC-FKEKPDDDSA-N. The full InChI is InChI=1S/C23H23N7OS/c24-10-22-27-19(12-32-22)13-1-6-18(20(31)7-13)23-25-11-21(28-29-23)30(16-4-5-16)17-8-14-2-3-15(9-17)26-14/h1,6-7,11-12,14-17,26,31H,2-5,8-9H2/t14-,15+,17?.
What are the key properties of 4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile?
4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile has a molecular weight of 445.55 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[6-[[(1R,5S)-8-azabicyclo[3.2.1]octan-3-yl]-cyclopropylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-2-carbonitrile is sourced from PubChem (CID 167302216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).