(7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C25H22N6O3 — CID 136761742

IUPAC(7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2nc3n(n2)[C@@H](c2cccc(O)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1
InChIInChI=1S/C25H22N6O3/c1-15-21(24(33)28-18-6-4-12-26-14-18)22(17-5-3-7-19(32)13-17)31-25(27-15)29-23(30-31)16-8-10-20(34-2)11-9-16/h3-14,22,32H,1-2H3,(H,28,33)(H,27,29,30)/t22-/m0/s1
InChIKeyVYCFDYQPOBFNRD-QFIPXVFZSA-N
MW454.49 g/mol
LogP3.98
Rot. Bonds5

About (7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136761742) has the molecular formula C25H22N6O3 and a molecular weight of 454.49 g/mol. Its IUPAC name is (7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136761742
Molecular FormulaC25H22N6O3
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name(7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCOc1ccc(-c2nc3n(n2)[C@@H](c2cccc(O)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1
InChIInChI=1S/C25H22N6O3/c1-15-21(24(33)28-18-6-4-12-26-14-18)22(17-5-3-7-19(32)13-17)31-25(27-15)29-23(30-31)16-8-10-20(34-2)11-9-16/h3-14,22,32H,1-2H3,(H,28,33)(H,27,29,30)/t22-/m0/s1
InChIKeyVYCFDYQPOBFNRD-QFIPXVFZSA-N
XLogP3.98
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 53.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

7-(3-hydroxyphenyl)-2-(4-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135618748
2-(4-ethoxyphenyl)-7-(3-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135692887
2-(3,4-dimethylphenyl)-7-(3-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723334
2-(3,4-dichlorophenyl)-7-(3-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135723323
2-(3,4-dimethylphenyl)-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135838907
2-[4-(dimethylamino)phenyl]-7-(3-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135772425
2-(3-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-7-pyridin-4-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135573788
2-(furan-2-yl)-7-(3-hydroxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135798815
2-(4-ethoxyphenyl)-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135768971
2-(3,4-dichlorophenyl)-7-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135779268
7-(3-methoxyphenyl)-5-methyl-N-phenyl-2-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135856196
7-(4-cyanophenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 135677972

Frequently Asked Questions

What is the IUPAC name of (7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136761742) is (7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for (7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(-c2nc3n(n2)[C@@H](c2cccc(O)c2)C(C(=O)Nc2cccnc2)=C(C)N3)cc1.
What is the InChIKey of (7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is VYCFDYQPOBFNRD-QFIPXVFZSA-N. The full InChI is InChI=1S/C25H22N6O3/c1-15-21(24(33)28-18-6-4-12-26-14-18)22(17-5-3-7-19(32)13-17)31-25(27-15)29-23(30-31)16-8-10-20(34-2)11-9-16/h3-14,22,32H,1-2H3,(H,28,33)(H,27,29,30)/t22-/m0/s1.
What are the key properties of (7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 454.49 g/mol, XLogP of 3.98, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-(3-hydroxyphenyl)-2-(4-methoxyphenyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136761742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).