methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate

C26H27N9O3 — CID 56944425

About methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate

methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate (PubChem CID 56944425) has the molecular formula C26H27N9O3 and a molecular weight of 513.56 g/mol. Its IUPAC name is methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate
• PubChem CID: 56944425
• Molecular Formula: C26H27N9O3
• Molecular Weight: 513.56 g/mol
• Exact Mass: 513.22
• IUPAC Name: methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate
• SMILES: COC(=O)[C@@H]1CN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)nc5)CCC4)no3)cn2)CCN1
• InChI: InChI=1S/C26H27N9O3/c1-37-23(36)20-15-35(10-9-28-20)21-6-3-16(11-30-21)22-33-24(34-38-22)26(7-2-8-26)18-4-5-19(29-14-18)17-12-31-25(27)32-13-17/h3-6,11-14,20,28H,2,7-10,15H2,1H3,(H2,27,31,32)/t20-/m0/s1
• InChIKey: KQTONKOSSJSDCM-FQEVSTJZSA-N
• XLogP: 1.99
• TPSA: 158.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.56
LogP ≤ 5	1.99
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate?

The IUPAC name of methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate (CID 56944425) is methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate.

What is the SMILES notation for methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate?

The canonical SMILES for methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate is COC(=O)[C@@H]1CN(c2ccc(-c3nc(C4(c5ccc(-c6cnc(N)nc6)nc5)CCC4)no3)cn2)CCN1.

What is the InChIKey of methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate?

The InChIKey is KQTONKOSSJSDCM-FQEVSTJZSA-N. The full InChI is InChI=1S/C26H27N9O3/c1-37-23(36)20-15-35(10-9-28-20)21-6-3-16(11-30-21)22-33-24(34-38-22)26(7-2-8-26)18-4-5-19(29-14-18)17-12-31-25(27)32-13-17/h3-6,11-14,20,28H,2,7-10,15H2,1H3,(H2,27,31,32)/t20-/m0/s1.

What are the key properties of methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate?

methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate has a molecular weight of 513.56 g/mol, XLogP of 1.99, 6 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S)-4-[5-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]-2-pyridinyl]piperazine-2-carboxylate is sourced from PubChem (CID 56944425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).