3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide

C23H31N11O2 — CID 140930412

About 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide

3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide (PubChem CID 140930412) has the molecular formula C23H31N11O2 and a molecular weight of 493.58 g/mol. Its IUPAC name is 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide.

Molecular Properties

• Compound Name: 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide
• PubChem CID: 140930412
• Molecular Formula: C23H31N11O2
• Molecular Weight: 493.58 g/mol
• Exact Mass: 493.27
• IUPAC Name: 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide
• SMILES: CCn1cc(Nc2nc(N3CCC[C@@H](NC(=O)c4ccc(N(C)C)nc4)[C@H]3C)nnc2C(N)=O)cn1
• InChI: InChI=1S/C23H31N11O2/c1-5-33-13-16(12-26-33)27-21-19(20(24)35)30-31-23(29-21)34-10-6-7-17(14(34)2)28-22(36)15-8-9-18(25-11-15)32(3)4/h8-9,11-14,17H,5-7,10H2,1-4H3,(H2,24,35)(H,28,36)(H,27,29,31)/t14-,17-/m1/s1
• InChIKey: KTUDXFBVQKYRPF-RHSMWYFYSA-N
• XLogP: 1.18
• TPSA: 160.08 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.58
LogP ≤ 5	1.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide?

The IUPAC name of 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide (CID 140930412) is 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide.

What is the SMILES notation for 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide?

The canonical SMILES for 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide is CCn1cc(Nc2nc(N3CCC[C@@H](NC(=O)c4ccc(N(C)C)nc4)[C@H]3C)nnc2C(N)=O)cn1.

What is the InChIKey of 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide?

The InChIKey is KTUDXFBVQKYRPF-RHSMWYFYSA-N. The full InChI is InChI=1S/C23H31N11O2/c1-5-33-13-16(12-26-33)27-21-19(20(24)35)30-31-23(29-21)34-10-6-7-17(14(34)2)28-22(36)15-8-9-18(25-11-15)32(3)4/h8-9,11-14,17H,5-7,10H2,1-4H3,(H2,24,35)(H,28,36)(H,27,29,31)/t14-,17-/m1/s1.

What are the key properties of 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide?

3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide has a molecular weight of 493.58 g/mol, XLogP of 1.18, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(2R,3R)-3-[[6-(dimethylamino)pyridine-3-carbonyl]amino]-2-methylpiperidin-1-yl]-5-[(1-ethylpyrazol-4-yl)amino]-1,2,4-triazine-6-carboxamide is sourced from PubChem (CID 140930412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).