2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol

C27H30F2N6O2 — CID 166580786

IUPAC2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
SMILESCOc1ncc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cc1F
InChIInChI=1S/C27H30F2N6O2/c1-27-9-3-4-17(32-27)12-21(24(27)29)35(18-6-7-18)23-14-30-25(34-33-23)19-8-5-15(11-22(19)36)16-10-20(28)26(37-2)31-13-16/h5,8,10-11,13-14,17-18,21,24,32,36H,3-4,6-7,9,12H2,1-2H3/t17-,21+,24+,27-/m0/s1
InChIKeyRHEUESVKXWGEHI-XGYMORETSA-N
MW508.57 g/mol
LogP4.43
Rot. Bonds6

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

2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol (PubChem CID 166580786) has the molecular formula C27H30F2N6O2 and a molecular weight of 508.57 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
PubChem CID166580786
Molecular FormulaC27H30F2N6O2
Molecular Weight508.57 g/mol
Exact Mass508.24
IUPAC Name2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
SMILESCOc1ncc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cc1F
InChIInChI=1S/C27H30F2N6O2/c1-27-9-3-4-17(32-27)12-21(24(27)29)35(18-6-7-18)23-14-30-25(34-33-23)19-8-5-15(11-22(19)36)16-10-20(28)26(37-2)31-13-16/h5,8,10-11,13-14,17-18,21,24,32,36H,3-4,6-7,9,12H2,1-2H3/t17-,21+,24+,27-/m0/s1
InChIKeyRHEUESVKXWGEHI-XGYMORETSA-N
XLogP4.43
TPSA96.29 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.57
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol (CID 166580786) is 2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol is COc1ncc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@@H]5CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)cc1F.
What is the InChIKey of 2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol?
The InChIKey is RHEUESVKXWGEHI-XGYMORETSA-N. The full InChI is InChI=1S/C27H30F2N6O2/c1-27-9-3-4-17(32-27)12-21(24(27)29)35(18-6-7-18)23-14-30-25(34-33-23)19-8-5-15(11-22(19)36)16-10-20(28)26(37-2)31-13-16/h5,8,10-11,13-14,17-18,21,24,32,36H,3-4,6-7,9,12H2,1-2H3/t17-,21+,24+,27-/m0/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol?
2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol has a molecular weight of 508.57 g/mol, XLogP of 4.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol is sourced from PubChem (CID 166580786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).