(7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C31H27N5O3 — CID 136713165

About (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136713165) has the molecular formula C31H27N5O3 and a molecular weight of 517.59 g/mol. Its IUPAC name is (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136713165
• Molecular Formula: C31H27N5O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.21
• IUPAC Name: (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OCc3cccc4ccccc34)cc2)cc1
• InChI: InChI=1S/C31H27N5O3/c1-20-28(30(37)35-24-12-16-25(38-2)17-13-24)29(36-31(34-20)32-19-33-36)22-10-14-26(15-11-22)39-18-23-8-5-7-21-6-3-4-9-27(21)23/h3-17,19,29H,18H2,1-2H3,(H,35,37)(H,32,33,34)/t29-/m1/s1
• InChIKey: MAWQMTARPHDIGV-GDLZYMKVSA-N
• XLogP: 5.95
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	5.95
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136713165) is (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(NC(=O)C2=C(C)Nc3ncnn3[C@@H]2c2ccc(OCc3cccc4ccccc34)cc2)cc1.

What is the InChIKey of (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is MAWQMTARPHDIGV-GDLZYMKVSA-N. The full InChI is InChI=1S/C31H27N5O3/c1-20-28(30(37)35-24-12-16-25(38-2)17-13-24)29(36-31(34-20)32-19-33-36)22-10-14-26(15-11-22)39-18-23-8-5-7-21-6-3-4-9-27(21)23/h3-17,19,29H,18H2,1-2H3,(H,35,37)(H,32,33,34)/t29-/m1/s1.

What are the key properties of (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 517.59 g/mol, XLogP of 5.95, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (7R)-N-(4-methoxyphenyl)-5-methyl-7-[4-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136713165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).