2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide

C26H29N9O3 — CID 66828229

About 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide

2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 66828229) has the molecular formula C26H29N9O3 and a molecular weight of 515.58 g/mol. Its IUPAC name is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide.

Molecular Properties

• Compound Name: 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 66828229
• Molecular Formula: C26H29N9O3
• Molecular Weight: 515.58 g/mol
• Exact Mass: 515.24
• IUPAC Name: 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide
• SMILES: CN(CC1CCCO1)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
• InChI: InChI=1S/C26H29N9O3/c1-34(15-20-4-2-9-37-20)22(36)16-35-14-18(12-31-35)23-32-24(33-38-23)26(7-3-8-26)19-5-6-21(28-13-19)17-10-29-25(27)30-11-17/h5-6,10-14,20H,2-4,7-9,15-16H2,1H3,(H2,27,29,30)
• InChIKey: HCTLKQWZSFFUHE-UHFFFAOYSA-N
• XLogP: 2.47
• TPSA: 150.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.58
LogP ≤ 5	2.47
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide?

The IUPAC name of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide (CID 66828229) is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide.

What is the SMILES notation for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide?

The canonical SMILES for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide is CN(CC1CCCO1)C(=O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1.

What is the InChIKey of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide?

The InChIKey is HCTLKQWZSFFUHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N9O3/c1-34(15-20-4-2-9-37-20)22(36)16-35-14-18(12-31-35)23-32-24(33-38-23)26(7-3-8-26)19-5-6-21(28-13-19)17-10-29-25(27)30-11-17/h5-6,10-14,20H,2-4,7-9,15-16H2,1H3,(H2,27,29,30).

What are the key properties of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide?

2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 515.58 g/mol, XLogP of 2.47, 8 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 66828229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).