methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate

C27H32N8O3 — CID 166760390

About methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate

methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate (PubChem CID 166760390) has the molecular formula C27H32N8O3 and a molecular weight of 516.61 g/mol. Its IUPAC name is methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate.

Molecular Properties

• Compound Name: methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate
• PubChem CID: 166760390
• Molecular Formula: C27H32N8O3
• Molecular Weight: 516.61 g/mol
• Exact Mass: 516.26
• IUPAC Name: methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate
• SMILES: COC(=O)N1CCCC(NCCn2nc3c(-c4cc(C)nc(C)c4)c(-c4ccccc4)nc(N)n3c2=O)C1
• InChI: InChI=1S/C27H32N8O3/c1-17-14-20(15-18(2)30-17)22-23(19-8-5-4-6-9-19)31-25(28)35-24(22)32-34(26(35)36)13-11-29-21-10-7-12-33(16-21)27(37)38-3/h4-6,8-9,14-15,21,29H,7,10-13,16H2,1-3H3,(H2,28,31)
• InChIKey: NBPKHIUSSSUDOP-UHFFFAOYSA-N
• XLogP: 2.64
• TPSA: 132.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	516.61
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate?

The IUPAC name of methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate (CID 166760390) is methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate.

What is the SMILES notation for methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate?

The canonical SMILES for methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate is COC(=O)N1CCCC(NCCn2nc3c(-c4cc(C)nc(C)c4)c(-c4ccccc4)nc(N)n3c2=O)C1.

What is the InChIKey of methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate?

The InChIKey is NBPKHIUSSSUDOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N8O3/c1-17-14-20(15-18(2)30-17)22-23(19-8-5-4-6-9-19)31-25(28)35-24(22)32-34(26(35)36)13-11-29-21-10-7-12-33(16-21)27(37)38-3/h4-6,8-9,14-15,21,29H,7,10-13,16H2,1-3H3,(H2,28,31).

What are the key properties of methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate?

methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate has a molecular weight of 516.61 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 3-[2-[5-amino-8-(2,6-dimethyl-4-pyridinyl)-3-oxo-7-phenyl-[1,2,4]triazolo[4,3-c]pyrimidin-2-yl]ethylamino]piperidine-1-carboxylate is sourced from PubChem (CID 166760390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).