2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol

C28H35N7O3 — CID 167302026

IUPAC2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol
SMILESCOc1ncc(-c2ccc(-c3ncc(N(C4CC4)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(O)c2)nc1OC
InChIInChI=1S/C28H35N7O3/c1-27-10-5-11-28(2,34-27)14-19(13-27)35(18-7-8-18)23-16-29-24(33-32-23)20-9-6-17(12-22(20)36)21-15-30-25(37-3)26(31-21)38-4/h6,9,12,15-16,18-19,34,36H,5,7-8,10-11,13-14H2,1-4H3/t19?,27-,28+
InChIKeyLGOBZMKJMRGGNR-LROIZVCLSA-N
MW517.63 g/mol
LogP4.14
Rot. Bonds7

About 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol

2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol (PubChem CID 167302026) has the molecular formula C28H35N7O3 and a molecular weight of 517.63 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol
PubChem CID167302026
Molecular FormulaC28H35N7O3
Molecular Weight517.63 g/mol
Exact Mass517.28
IUPAC Name2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol
SMILESCOc1ncc(-c2ccc(-c3ncc(N(C4CC4)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(O)c2)nc1OC
InChIInChI=1S/C28H35N7O3/c1-27-10-5-11-28(2,34-27)14-19(13-27)35(18-7-8-18)23-16-29-24(33-32-23)20-9-6-17(12-22(20)36)21-15-30-25(37-3)26(31-21)38-4/h6,9,12,15-16,18-19,34,36H,5,7-8,10-11,13-14H2,1-4H3/t19?,27-,28+
InChIKeyLGOBZMKJMRGGNR-LROIZVCLSA-N
XLogP4.14
TPSA118.41 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.63
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol (CID 167302026) is 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol is COc1ncc(-c2ccc(-c3ncc(N(C4CC4)C4C[C@]5(C)CCC[C@](C)(C4)N5)nn3)c(O)c2)nc1OC.
What is the InChIKey of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol?
The InChIKey is LGOBZMKJMRGGNR-LROIZVCLSA-N. The full InChI is InChI=1S/C28H35N7O3/c1-27-10-5-11-28(2,34-27)14-19(13-27)35(18-7-8-18)23-16-29-24(33-32-23)20-9-6-17(12-22(20)36)21-15-30-25(37-3)26(31-21)38-4/h6,9,12,15-16,18-19,34,36H,5,7-8,10-11,13-14H2,1-4H3/t19?,27-,28+.
What are the key properties of 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol?
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol has a molecular weight of 517.63 g/mol, XLogP of 4.14, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5,6-dimethoxypyrazin-2-yl)phenol is sourced from PubChem (CID 167302026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).