3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide

C21H21N7O — CID 97265928

About 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide

3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide (PubChem CID 97265928) has the molecular formula C21H21N7O and a molecular weight of 387.45 g/mol. Its IUPAC name is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide.

Molecular Properties

• Compound Name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
• PubChem CID: 97265928
• Molecular Formula: C21H21N7O
• Molecular Weight: 387.45 g/mol
• Exact Mass: 387.18
• IUPAC Name: 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
• SMILES: Cc1cc(C)nc(Nc2cccc(C(=O)N[C@H](C)c3nnc4ccccn34)c2)n1
• InChI: InChI=1S/C21H21N7O/c1-13-11-14(2)23-21(22-13)25-17-8-6-7-16(12-17)20(29)24-15(3)19-27-26-18-9-4-5-10-28(18)19/h4-12,15H,1-3H3,(H,24,29)(H,22,23,25)/t15-/m1/s1
• InChIKey: CYJFIOCNFILZPD-OAHLLOKOSA-N
• XLogP: 3.37
• TPSA: 97.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	387.45
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?

The IUPAC name of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide (CID 97265928) is 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide.

What is the SMILES notation for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?

The canonical SMILES for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide is Cc1cc(C)nc(Nc2cccc(C(=O)N[C@H](C)c3nnc4ccccn34)c2)n1.

What is the InChIKey of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?

The InChIKey is CYJFIOCNFILZPD-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H21N7O/c1-13-11-14(2)23-21(22-13)25-17-8-6-7-16(12-17)20(29)24-15(3)19-27-26-18-9-4-5-10-28(18)19/h4-12,15H,1-3H3,(H,24,29)(H,22,23,25)/t15-/m1/s1.

What are the key properties of 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?

3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide has a molecular weight of 387.45 g/mol, XLogP of 3.37, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(4,6-dimethylpyrimidin-2-yl)amino]-N-[(1R)-1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide is sourced from PubChem (CID 97265928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).