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

C26H30FN5O2 — CID 174033651

IUPAC5-(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
SMILESCC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cnc5c(c4)OCCC5)cc3O)nn2)C1
InChIInChI=1S/C26H30FN5O2/c1-3-16-6-9-20(27)22(11-16)32(2)25-15-29-26(31-30-25)19-8-7-17(12-23(19)33)18-13-24-21(28-14-18)5-4-10-34-24/h7-8,12-16,20,22,33H,3-6,9-11H2,1-2H3/t16-,20+,22-/m1/s1
InChIKeyKDBKLQBQSQNPBR-QGCDCVKKSA-N
MW463.56 g/mol
LogP4.98
Rot. Bonds5

About 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

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 (PubChem CID 174033651) has the molecular formula C26H30FN5O2 and a molecular weight of 463.56 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID174033651
Molecular FormulaC26H30FN5O2
Molecular Weight463.56 g/mol
Exact Mass463.24
IUPAC Name5-(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
SMILESCC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cnc5c(c4)OCCC5)cc3O)nn2)C1
InChIInChI=1S/C26H30FN5O2/c1-3-16-6-9-20(27)22(11-16)32(2)25-15-29-26(31-30-25)19-8-7-17(12-23(19)33)18-13-24-21(28-14-18)5-4-10-34-24/h7-8,12-16,20,22,33H,3-6,9-11H2,1-2H3/t16-,20+,22-/m1/s1
InChIKeyKDBKLQBQSQNPBR-QGCDCVKKSA-N
XLogP4.98
TPSA84.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
CID 174033534
5-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-3-methoxypyridine-2-carbonitrile
CID 174033646
2-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-5-[5-(trifluoromethoxy)-3-pyridinyl]phenol
CID 174033612
4-[4-[6-[[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]-methylamino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 174033631
2-[6-[[(1R,2S,6R)-6-ethyl-2-fluorocycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 174033644
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
2-[4-[6-[cyclopropyl-[(1R,2S,5R)-5-ethyl-2-fluorocyclohexyl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-1,3-thiazole-5-carbonitrile
CID 174033287
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
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-[cyclopropyl-[(1R,2S,6R)-6-ethyl-2-(trifluoromethyl)cycloheptyl]amino]-1,2,4-triazin-3-yl]-5-(1H-pyrazol-4-yl)phenol
CID 174033306
2-[6-[[(1R,2S,6R)-2-fluoro-6-methyl-6-propylcycloheptyl]-methylamino]-1,2,4-triazin-3-yl]-5-[6-[tris(sulfanyl)methylsulfanyl]pyridazin-4-yl]phenol
CID 167305508
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC[C@@H]1CC[C@H](F)[C@H](N(C)c2cnc(-c3ccc(-c4cnc5c(c4)OCCC5)cc3O)nn2)C1.
What is the InChIKey of 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?
The InChIKey is KDBKLQBQSQNPBR-QGCDCVKKSA-N. The full InChI is InChI=1S/C26H30FN5O2/c1-3-16-6-9-20(27)22(11-16)32(2)25-15-29-26(31-30-25)19-8-7-17(12-23(19)33)18-13-24-21(28-14-18)5-4-10-34-24/h7-8,12-16,20,22,33H,3-6,9-11H2,1-2H3/t16-,20+,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 463.56 g/mol, XLogP of 4.98, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 174033651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).