(7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C32H29N5O4 — CID 136800177

About (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

(7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 136800177) has the molecular formula C32H29N5O4 and a molecular weight of 547.62 g/mol. Its IUPAC name is (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 136800177
• Molecular Formula: C32H29N5O4
• Molecular Weight: 547.62 g/mol
• Exact Mass: 547.22
• IUPAC Name: (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(OCc3cccc4ccccc34)c2)c1
• InChI: InChI=1S/C32H29N5O4/c1-20-29(31(38)36-27-17-24(39-2)14-15-28(27)40-3)30(37-32(35-20)33-19-34-37)22-10-7-12-25(16-22)41-18-23-11-6-9-21-8-4-5-13-26(21)23/h4-17,19,30H,18H2,1-3H3,(H,36,38)(H,33,34,35)/t30-/m0/s1
• InChIKey: JJWHGQINNYXCAJ-PMERELPUSA-N
• XLogP: 5.96
• TPSA: 99.53 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.62
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 136800177) is (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is COc1ccc(OC)c(NC(=O)C2=C(C)Nc3ncnn3[C@H]2c2cccc(OCc3cccc4ccccc34)c2)c1.

What is the InChIKey of (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is JJWHGQINNYXCAJ-PMERELPUSA-N. The full InChI is InChI=1S/C32H29N5O4/c1-20-29(31(38)36-27-17-24(39-2)14-15-28(27)40-3)30(37-32(35-20)33-19-34-37)22-10-7-12-25(16-22)41-18-23-11-6-9-21-8-4-5-13-26(21)23/h4-17,19,30H,18H2,1-3H3,(H,36,38)(H,33,34,35)/t30-/m0/s1.

What are the key properties of (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

(7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 547.62 g/mol, XLogP of 5.96, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (7S)-N-(2,5-dimethoxyphenyl)-5-methyl-7-[3-(naphthalen-1-ylmethoxy)phenyl]-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 136800177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).