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

C26H27FN6O3 — CID 166580930

IUPAC2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol
SMILESOc1cc(-c2cnc3c(c2)OCO3)ccc1-c1ncc(N(C2CC2)[C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)nn1
InChIInChI=1S/C26H27FN6O3/c27-24-19-3-1-2-16(30-19)10-20(24)33(17-5-6-17)23-12-28-25(32-31-23)18-7-4-14(8-21(18)34)15-9-22-26(29-11-15)36-13-35-22/h4,7-9,11-12,16-17,19-20,24,30,34H,1-3,5-6,10,13H2/t16-,19+,20-,24+/m0/s1
InChIKeyWLFJOGBCUBDNQB-MDTICMOCSA-N
MW490.54 g/mol
LogP3.62
Rot. Bonds5

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

2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol (PubChem CID 166580930) has the molecular formula C26H27FN6O3 and a molecular weight of 490.54 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol
PubChem CID166580930
Molecular FormulaC26H27FN6O3
Molecular Weight490.54 g/mol
Exact Mass490.21
IUPAC Name2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol
SMILESOc1cc(-c2cnc3c(c2)OCO3)ccc1-c1ncc(N(C2CC2)[C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)nn1
InChIInChI=1S/C26H27FN6O3/c27-24-19-3-1-2-16(30-19)10-20(24)33(17-5-6-17)23-12-28-25(32-31-23)18-7-4-14(8-21(18)34)15-9-22-26(29-11-15)36-13-35-22/h4,7-9,11-12,16-17,19-20,24,30,34H,1-3,5-6,10,13H2/t16-,19+,20-,24+/m0/s1
InChIKeyWLFJOGBCUBDNQB-MDTICMOCSA-N
XLogP3.62
TPSA105.52 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.54
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methoxypyrimidin-4-yl)phenol
CID 166580913
2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol
CID 166580710
2-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol
CID 167302294
5-[4-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3,4-thiadiazole-2-carbonitrile
CID 166581075
4-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 166581143
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-fluoro-6-methylsulfanyl-4-pyridinyl)phenol
CID 166581169
2-[4-[6-[cyclopropyl-[(1S,2R,3S,5R)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-4-carbonitrile
CID 166581074
2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-(trideuteriomethylsulfanyl)-4-pyridinyl]phenol
CID 166580963
2-[6-[cyclopropyl-[(1S,2S,3R,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-[6-methoxy-5-(trifluoromethyl)pyrazin-2-yl]phenol
CID 166581048
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.3.1]nonanyl]amino]-1,2,4-triazin-3-yl]-5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)phenol
CID 167301981
5-([1,3]dioxolo[4,5-b]pyridin-6-yl)-2-[6-[[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]phenol
CID 166580343
2-[6-[[(1R,2R,3S,5S)-2-fluoro-8-azabicyclo[3.2.1]octan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methoxy-3-pyridinyl)phenol
CID 167305412

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol (CID 166580930) is 2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol is Oc1cc(-c2cnc3c(c2)OCO3)ccc1-c1ncc(N(C2CC2)[C@H]2C[C@@H]3CCC[C@@H](N3)[C@H]2F)nn1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol?
The InChIKey is WLFJOGBCUBDNQB-MDTICMOCSA-N. The full InChI is InChI=1S/C26H27FN6O3/c27-24-19-3-1-2-16(30-19)10-20(24)33(17-5-6-17)23-12-28-25(32-31-23)18-7-4-14(8-21(18)34)15-9-22-26(29-11-15)36-13-35-22/h4,7-9,11-12,16-17,19-20,24,30,34H,1-3,5-6,10,13H2/t16-,19+,20-,24+/m0/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol?
2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol has a molecular weight of 490.54 g/mol, XLogP of 3.62, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1R,2R,3S,5S)-2-fluoro-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-([1,3]dioxolo[4,5-b]pyridin-6-yl)phenol is sourced from PubChem (CID 166580930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).