(7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C23H22N6O — CID 135955062

IUPAC(7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2c[nH]c3ccccc23)n2ncnc2N1
InChIInChI=1S/C23H22N6O/c1-13-7-6-10-18(14(13)2)28-22(30)20-15(3)27-23-25-12-26-29(23)21(20)17-11-24-19-9-5-4-8-16(17)19/h4-12,21,24H,1-3H3,(H,28,30)(H,25,26,27)/t21-/m0/s1
InChIKeyILNFEAOIYCZNNE-NRFANRHFSA-N
MW398.47 g/mol
LogP4.30
Rot. Bonds3

About (7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135955062) has the molecular formula C23H22N6O and a molecular weight of 398.47 g/mol. Its IUPAC name is (7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID135955062
Molecular FormulaC23H22N6O
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name(7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2c[nH]c3ccccc23)n2ncnc2N1
InChIInChI=1S/C23H22N6O/c1-13-7-6-10-18(14(13)2)28-22(30)20-15(3)27-23-25-12-26-29(23)21(20)17-11-24-19-9-5-4-8-16(17)19/h4-12,21,24H,1-3H3,(H,28,30)(H,25,26,27)/t21-/m0/s1
InChIKeyILNFEAOIYCZNNE-NRFANRHFSA-N
XLogP4.30
TPSA87.63 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.47
LogP ≤ 54.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,3-dimethylphenyl)-7-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662570
propan-2-yl (7S)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxylate
CID 733075
7-(3-chlorophenyl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135662905
methyl 4-[6-[(2,3-dimethylphenyl)carbamoyl]-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidin-7-yl]benzoate
CID 135662845
7-(5-bromofuran-2-yl)-N-(2,3-dimethylphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135660831
5-methyl-N-(2-methylphenyl)-7-(1H-pyrrol-2-yl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135410510
(7R)-5-methyl-N-(2-methylphenyl)-7-pyridin-2-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 136811001
7-(2,4-dimethoxyphenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 2793460
7-(1H-benzimidazol-2-yl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 4919574
(7S)-N,7-bis(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 993171
(7S)-7-(3-bromophenyl)-5-methyl-N-(2-methylphenyl)-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 993162
(7S)-7-(2-ethoxy-3-methoxyphenyl)-N-(2-methoxyphenyl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 1092058

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135955062) is (7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccc(C)c2C)[C@H](c2c[nH]c3ccccc23)n2ncnc2N1.
What is the InChIKey of (7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is ILNFEAOIYCZNNE-NRFANRHFSA-N. The full InChI is InChI=1S/C23H22N6O/c1-13-7-6-10-18(14(13)2)28-22(30)20-15(3)27-23-25-12-26-29(23)21(20)17-11-24-19-9-5-4-8-16(17)19/h4-12,21,24H,1-3H3,(H,28,30)(H,25,26,27)/t21-/m0/s1.
What are the key properties of (7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 398.47 g/mol, XLogP of 4.30, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-N-(2,3-dimethylphenyl)-7-(1H-indol-3-yl)-5-methyl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135955062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).