(7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C23H26N6O3 — CID 136919008

IUPAC(7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C23H26N6O3/c1-3-32-18-10-8-16(9-11-18)21-20(22(31)26-17-6-4-12-24-14-17)15(2)25-23-27-19(7-5-13-30)28-29(21)23/h4,6,8-12,14,21,30H,3,5,7,13H2,1-2H3,(H,26,31)(H,25,27,28)/t21-/m1/s1
InChIKeySBZJBPXFHMSRBZ-OAQYLSRUSA-N
MW434.50 g/mol
LogP2.92
Rot. Bonds8

About (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136919008) has the molecular formula C23H26N6O3 and a molecular weight of 434.50 g/mol. Its IUPAC name is (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound Name(7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID136919008
Molecular FormulaC23H26N6O3
Molecular Weight434.50 g/mol
Exact Mass434.21
IUPAC Name(7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCCOc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(CCCO)nn32)cc1
InChIInChI=1S/C23H26N6O3/c1-3-32-18-10-8-16(9-11-18)21-20(22(31)26-17-6-4-12-24-14-17)15(2)25-23-27-19(7-5-13-30)28-29(21)23/h4,6,8-12,14,21,30H,3,5,7,13H2,1-2H3,(H,26,31)(H,25,27,28)/t21-/m1/s1
InChIKeySBZJBPXFHMSRBZ-OAQYLSRUSA-N
XLogP2.92
TPSA114.19 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.50
LogP ≤ 52.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136919008) is (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-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 (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CCOc1ccc([C@@H]2C(C(=O)Nc3cccnc3)=C(C)Nc3nc(CCCO)nn32)cc1.
What is the InChIKey of (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is SBZJBPXFHMSRBZ-OAQYLSRUSA-N. The full InChI is InChI=1S/C23H26N6O3/c1-3-32-18-10-8-16(9-11-18)21-20(22(31)26-17-6-4-12-24-14-17)15(2)25-23-27-19(7-5-13-30)28-29(21)23/h4,6,8-12,14,21,30H,3,5,7,13H2,1-2H3,(H,26,31)(H,25,27,28)/t21-/m1/s1.
What are the key properties of (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
(7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 434.50 g/mol, XLogP of 2.92, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (7R)-7-(4-ethoxyphenyl)-2-(3-hydroxypropyl)-5-methyl-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136919008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).