3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

C22H24N8O — CID 172655937

IUPAC3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1Cc2nnc(-c3ccccc3)n2[C@@H](C)C1
InChIInChI=1S/C22H24N8O/c1-14-11-28(12-19-26-27-21(29(14)19)17-7-5-4-6-8-17)20(31)10-9-18-15(2)25-22-23-13-24-30(22)16(18)3/h4-8,13-14H,9-12H2,1-3H3/t14-/m0/s1
InChIKeyCBVZQCJHSMTLLQ-AWEZNQCLSA-N
MW416.49 g/mol
LogP2.54
Rot. Bonds4

About 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one

3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (PubChem CID 172655937) has the molecular formula C22H24N8O and a molecular weight of 416.49 g/mol. Its IUPAC name is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.

Molecular Properties

Compound Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
PubChem CID172655937
Molecular FormulaC22H24N8O
Molecular Weight416.49 g/mol
Exact Mass416.21
IUPAC Name3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one
SMILESCc1nc2ncnn2c(C)c1CCC(=O)N1Cc2nnc(-c3ccccc3)n2[C@@H](C)C1
InChIInChI=1S/C22H24N8O/c1-14-11-28(12-19-26-27-21(29(14)19)17-7-5-4-6-8-17)20(31)10-9-18-15(2)25-22-23-13-24-30(22)16(18)3/h4-8,13-14H,9-12H2,1-3H3/t14-/m0/s1
InChIKeyCBVZQCJHSMTLLQ-AWEZNQCLSA-N
XLogP2.54
TPSA94.10 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.49
LogP ≤ 52.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one with MolForge

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Related Compounds

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2-(3,5-dimethyl-1,2,4-triazol-1-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]ethanone
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1-[(1R,2R,4S)-2-benzyl-2-(hydroxymethyl)-7-azabicyclo[2.2.1]heptan-7-yl]-3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propan-1-one
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1-[(3R,4R)-1-[3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)propanoyl]-4-hydroxypyrrolidin-3-yl]-N,N-dimethylmethanesulfonamide
CID 155494122

Frequently Asked Questions

What is the IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The IUPAC name of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one (CID 172655937) is 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one.
What is the SMILES notation for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The canonical SMILES for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is Cc1nc2ncnn2c(C)c1CCC(=O)N1Cc2nnc(-c3ccccc3)n2[C@@H](C)C1.
What is the InChIKey of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
The InChIKey is CBVZQCJHSMTLLQ-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H24N8O/c1-14-11-28(12-19-26-27-21(29(14)19)17-7-5-4-6-8-17)20(31)10-9-18-15(2)25-22-23-13-24-30(22)16(18)3/h4-8,13-14H,9-12H2,1-3H3/t14-/m0/s1.
What are the key properties of 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one?
3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one has a molecular weight of 416.49 g/mol, XLogP of 2.54, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5,7-dimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-6-yl)-1-[(5S)-5-methyl-3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]propan-1-one is sourced from PubChem (CID 172655937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).