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

C24H29FN8O — CID 167302063

IUPAC2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
SMILESCn1cnc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@H]5CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C24H29FN8O/c1-24-9-3-4-15(28-24)11-18(21(24)25)33(16-6-7-16)20-12-26-23(30-29-20)17-8-5-14(10-19(17)34)22-27-13-32(2)31-22/h5,8,10,12-13,15-16,18,21,28,34H,3-4,6-7,9,11H2,1-2H3/t15-,18-,21-,24+/m1/s1
InChIKeyAYKAWFFJMRHVMT-PKJNMOSASA-N
MW464.55 g/mol
LogP3.02
Rot. Bonds5

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

2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol (PubChem CID 167302063) has the molecular formula C24H29FN8O and a molecular weight of 464.55 g/mol. Its IUPAC name is 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol.

Molecular Properties

Compound Name2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
PubChem CID167302063
Molecular FormulaC24H29FN8O
Molecular Weight464.55 g/mol
Exact Mass464.24
IUPAC Name2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol
SMILESCn1cnc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@H]5CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1
InChIInChI=1S/C24H29FN8O/c1-24-9-3-4-15(28-24)11-18(21(24)25)33(16-6-7-16)20-12-26-23(30-29-20)17-8-5-14(10-19(17)34)22-27-13-32(2)31-22/h5,8,10,12-13,15-16,18,21,28,34H,3-4,6-7,9,11H2,1-2H3/t15-,18-,21-,24+/m1/s1
InChIKeyAYKAWFFJMRHVMT-PKJNMOSASA-N
XLogP3.02
TPSA104.88 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Related Compounds

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
2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 166580675
2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-methylamino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
CID 166580624
2-[6-[[(1S,2R,3R,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]-(trideuteriomethyl)amino]-1,2,4-triazin-3-yl]-5-[2-(trideuteriomethyl)tetrazol-5-yl]phenol
CID 166580261
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(2-methyltetrazol-5-yl)phenol
CID 166580707
4-[4-[6-[cyclopropyl-[(1R,3S,5S)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-3-hydroxyphenyl]-6-fluoro-1-methylpyridin-2-one
CID 167302071
2-[6-[cyclopropyl-[(1R,3S,5R)-1-(trifluoromethyl)-8-azabicyclo[3.2.1]octan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methylpyrazol-4-yl)phenol
CID 166580716
2-[6-[cyclopropyl-[(1S,3R,5R)-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 167302234
2-[6-[cyclopropyl-[(1S,2R,3R)-3-ethyl-2-fluoro-3,7-dimethylcyclooctyl]amino]-1,2,4-triazin-3-yl]-5-[2-[tris(sulfanyl)methyl]tetrazol-5-yl]phenol
CID 167302053
2-[3-[cyclopropyl-[(1R,2S,3S,5S)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-6-yl]-5-(6-fluoro-5-methoxy-3-pyridinyl)phenol
CID 167319189
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
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1,5-dimethyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(5-fluoro-6-methylsulfanyl-3-pyridinyl)phenol
CID 166581020

Frequently Asked Questions

What is the IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol?
The IUPAC name of 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol (CID 167302063) is 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol.
What is the SMILES notation for 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol?
The canonical SMILES for 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol is Cn1cnc(-c2ccc(-c3ncc(N(C4CC4)[C@@H]4C[C@H]5CCC[C@](C)(N5)[C@@H]4F)nn3)c(O)c2)n1.
What is the InChIKey of 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol?
The InChIKey is AYKAWFFJMRHVMT-PKJNMOSASA-N. The full InChI is InChI=1S/C24H29FN8O/c1-24-9-3-4-15(28-24)11-18(21(24)25)33(16-6-7-16)20-12-26-23(30-29-20)17-8-5-14(10-19(17)34)22-27-13-32(2)31-22/h5,8,10,12-13,15-16,18,21,28,34H,3-4,6-7,9,11H2,1-2H3/t15-,18-,21-,24+/m1/s1.
What are the key properties of 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol?
2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol has a molecular weight of 464.55 g/mol, XLogP of 3.02, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[cyclopropyl-[(1S,2R,3R,5R)-2-fluoro-1-methyl-9-azabicyclo[3.3.1]nonan-3-yl]amino]-1,2,4-triazin-3-yl]-5-(1-methyl-1,2,4-triazol-3-yl)phenol is sourced from PubChem (CID 167302063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).