2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C33H31N7O2 — CID 135692909

About 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 135692909) has the molecular formula C33H31N7O2 and a molecular weight of 557.66 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

• Compound Name: 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• PubChem CID: 135692909
• Molecular Formula: C33H31N7O2
• Molecular Weight: 557.66 g/mol
• Exact Mass: 557.25
• IUPAC Name: 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
• SMILES: CC1=C(C(=O)Nc2cccnc2)C(c2ccc(OCc3ccccc3)cc2)n2nc(-c3ccc(N(C)C)cc3)nc2N1
• InChI: InChI=1S/C33H31N7O2/c1-22-29(32(41)36-26-10-7-19-34-20-26)30(24-13-17-28(18-14-24)42-21-23-8-5-4-6-9-23)40-33(35-22)37-31(38-40)25-11-15-27(16-12-25)39(2)3/h4-20,30H,21H2,1-3H3,(H,36,41)(H,35,37,38)
• InChIKey: HISANRRYIIKPPL-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 97.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.66
LogP ≤ 5	5.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The IUPAC name of 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 135692909) is 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The canonical SMILES for 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is CC1=C(C(=O)Nc2cccnc2)C(c2ccc(OCc3ccccc3)cc2)n2nc(-c3ccc(N(C)C)cc3)nc2N1.

What is the InChIKey of 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

The InChIKey is HISANRRYIIKPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H31N7O2/c1-22-29(32(41)36-26-10-7-19-34-20-26)30(24-13-17-28(18-14-24)42-21-23-8-5-4-6-9-23)40-33(35-22)37-31(38-40)25-11-15-27(16-12-25)39(2)3/h4-20,30H,21H2,1-3H3,(H,36,41)(H,35,37,38).

What are the key properties of 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?

2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 557.66 g/mol, XLogP of 5.91, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(dimethylamino)phenyl]-5-methyl-7-(4-phenylmethoxyphenyl)-N-pyridin-3-yl-4,7-dihydro-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 135692909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).