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

C29H32FN5O2 — CID 167301981

IUPAC2-[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
SMILESOc1cc(-c2cnc3c(c2)OCCC3)ccc1-c1ncc(N(C2CC2)[C@@H]2C[C@H]3CCC[C@H](C3)[C@@H]2F)nn1
InChIInChI=1S/C29H32FN5O2/c30-28-19-4-1-3-17(11-19)12-24(28)35(21-7-8-21)27-16-32-29(34-33-27)22-9-6-18(13-25(22)36)20-14-26-23(31-15-20)5-2-10-37-26/h6,9,13-17,19,21,24,28,36H,1-5,7-8,10-12H2/t17-,19+,24+,28-/m0/s1
InChIKeyAOJXZCVJMPICIY-LSMJMQOHSA-N
MW501.61 g/mol
LogP5.52
Rot. Bonds5

About 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

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 (PubChem CID 167301981) has the molecular formula C29H32FN5O2 and a molecular weight of 501.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID167301981
Molecular FormulaC29H32FN5O2
Molecular Weight501.61 g/mol
Exact Mass501.25
IUPAC Name2-[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
SMILESOc1cc(-c2cnc3c(c2)OCCC3)ccc1-c1ncc(N(C2CC2)[C@@H]2C[C@H]3CCC[C@H](C3)[C@@H]2F)nn1
InChIInChI=1S/C29H32FN5O2/c30-28-19-4-1-3-17(11-19)12-24(28)35(21-7-8-21)27-16-32-29(34-33-27)22-9-6-18(13-25(22)36)20-14-26-23(31-15-20)5-2-10-37-26/h6,9,13-17,19,21,24,28,36H,1-5,7-8,10-12H2/t17-,19+,24+,28-/m0/s1
InChIKeyAOJXZCVJMPICIY-LSMJMQOHSA-N
XLogP5.52
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.61
LogP ≤ 55.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-2-methylsulfanyl-4-pyridinyl)phenol
CID 167301945
5-(3,4-dihydro-2H-pyrano[3,2-b]pyridin-7-yl)-2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]phenol
CID 174033651
2-[6-[cyclopropyl-[(1R,2S,3R,5S)-2-fluoro-3-bicyclo[3.2.1]octanyl]amino]-1,2,4-triazin-3-yl]-5-[2-fluoro-6-[tris(sulfanyl)methylsulfanyl]-4-pyridinyl]phenol
CID 167301943
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
2-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-fluoro-2-[tris(sulfanyl)methoxy]-4-pyridinyl]phenol
CID 167305547
2-[6-[cyclopropyl-[(1S,5R)-1,5-dimethyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2,3-dihydro-[1,4]dioxino[2,3-b]pyridin-7-yl)phenol
CID 167301862
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
1-[4-[6-[[(1S,2R,3S,5R)-2-fluoro-3-bicyclo[3.3.1]nonanyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,2,4-triazole-3-carbonitrile
CID 167306137
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
5-[4-[6-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile
CID 174033359
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Oc1cc(-c2cnc3c(c2)OCCC3)ccc1-c1ncc(N(C2CC2)[C@@H]2C[C@H]3CCC[C@H](C3)[C@@H]2F)nn1.
What is the InChIKey of 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?
The InChIKey is AOJXZCVJMPICIY-LSMJMQOHSA-N. The full InChI is InChI=1S/C29H32FN5O2/c30-28-19-4-1-3-17(11-19)12-24(28)35(21-7-8-21)27-16-32-29(34-33-27)22-9-6-18(13-25(22)36)20-14-26-23(31-15-20)5-2-10-37-26/h6,9,13-17,19,21,24,28,36H,1-5,7-8,10-12H2/t17-,19+,24+,28-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 501.61 g/mol, XLogP of 5.52, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 167301981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).