2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

C24H27F2N7 — CID 157080881

IUPAC2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ncnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCN3c2ccc(F)cc2)c1F
InChIInChI=1S/C24H27F2N7/c1-15-22(26)23(28-14-27-15)31-12-16-3-4-17(13-31)20(16)11-21-29-24-32(9-2-10-33(24)30-21)19-7-5-18(25)6-8-19/h5-8,14,16-17,20H,2-4,9-13H2,1H3/t16-,17+,20?
InChIKeyADNHBVZJBZRIHZ-XEWABKELSA-N
MW451.53 g/mol
LogP3.90
Rot. Bonds4

About 2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine

2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (PubChem CID 157080881) has the molecular formula C24H27F2N7 and a molecular weight of 451.53 g/mol. Its IUPAC name is 2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.

Molecular Properties

Compound Name2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
PubChem CID157080881
Molecular FormulaC24H27F2N7
Molecular Weight451.53 g/mol
Exact Mass451.23
IUPAC Name2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
SMILESCc1ncnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCN3c2ccc(F)cc2)c1F
InChIInChI=1S/C24H27F2N7/c1-15-22(26)23(28-14-27-15)31-12-16-3-4-17(13-31)20(16)11-21-29-24-32(9-2-10-33(24)30-21)19-7-5-18(25)6-8-19/h5-8,14,16-17,20H,2-4,9-13H2,1H3/t16-,17+,20?
InChIKeyADNHBVZJBZRIHZ-XEWABKELSA-N
XLogP3.90
TPSA62.97 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.53
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine with MolForge

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Related Compounds

4-(3,4-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a][1,3]diazepine
CID 159119398
2-[[(1S,5R)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(3,4-difluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine
CID 158335669
2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(2,3,4-trifluorophenyl)-5,6-dihydroimidazo[1,2-b][1,2,4]triazole
CID 159007159
4-(4-fluorophenyl)-N-[(1R,5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 146306601
4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 175784233
5-[4-[[4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl]methyl]-2-methylphenyl]-2-methyl-1,3-oxazole
CID 157269511
(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
CID 159980298
(9S)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
CID 158371561
(9R)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3,5-difluorophenyl)-2-[[(1S,5R)-3-(6-methylpyridazin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
CID 158214510
(9R)-2-[[(1R,5S)-3-(6-chloropyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-9-(2,3,4-trifluorophenyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[1,5-a]azepine
CID 159347322
4-(3-fluorophenyl)-N-[(5S)-3-(6-methoxypyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidin-2-amine
CID 134400690
(9R)-9-(3-chloro-5-fluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine;(9S)-9-(3-chloro-5-fluorophenyl)-2-[[(1S,5R)-3-(6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-5,6,7,9-tetrahydro-[1,2,4]triazolo[5,1-c][1,4]oxazepine
CID 158143085

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The IUPAC name of 2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine (CID 157080881) is 2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine.
What is the SMILES notation for 2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The canonical SMILES for 2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is Cc1ncnc(N2C[C@H]3CC[C@@H](C2)C3Cc2nc3n(n2)CCCN3c2ccc(F)cc2)c1F.
What is the InChIKey of 2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
The InChIKey is ADNHBVZJBZRIHZ-XEWABKELSA-N. The full InChI is InChI=1S/C24H27F2N7/c1-15-22(26)23(28-14-27-15)31-12-16-3-4-17(13-31)20(16)11-21-29-24-32(9-2-10-33(24)30-21)19-7-5-18(25)6-8-19/h5-8,14,16-17,20H,2-4,9-13H2,1H3/t16-,17+,20?.
What are the key properties of 2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine?
2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine has a molecular weight of 451.53 g/mol, XLogP of 3.90, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S,5R)-3-(5-fluoro-6-methylpyrimidin-4-yl)-3-azabicyclo[3.2.1]octan-8-yl]methyl]-4-(4-fluorophenyl)-6,7-dihydro-5H-[1,2,4]triazolo[1,5-a]pyrimidine is sourced from PubChem (CID 157080881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).