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

C27H33N9O3 — CID 123171909

About 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-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]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide (PubChem CID 123171909) has the molecular formula C27H33N9O3 and a molecular weight of 531.62 g/mol. Its IUPAC name is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-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]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide
• PubChem CID: 123171909
• Molecular Formula: C27H33N9O3
• Molecular Weight: 531.62 g/mol
• Exact Mass: 531.27
• IUPAC Name: 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide
• SMILES: CN(CC1CCCO1)C(=O)Cn1cc(-c2nc(C(c3ccc(-c4cnc(N)nc4)nc3)C(C)(C)C)no2)cn1
• InChI: InChI=1S/C27H33N9O3/c1-27(2,3)23(17-7-8-21(29-10-17)18-11-30-26(28)31-12-18)24-33-25(39-34-24)19-13-32-36(14-19)16-22(37)35(4)15-20-6-5-9-38-20/h7-8,10-14,20,23H,5-6,9,15-16H2,1-4H3,(H2,28,30,31)
• InChIKey: BQIFASCKZNGYMH-UHFFFAOYSA-N
• XLogP: 3.18
• TPSA: 150.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.62
LogP ≤ 5	3.18
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]-2,2-dimethylpropyl]-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]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide (CID 123171909) is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-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]-2,2-dimethylpropyl]-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]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide is CN(CC1CCCO1)C(=O)Cn1cc(-c2nc(C(c3ccc(-c4cnc(N)nc4)nc3)C(C)(C)C)no2)cn1.

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

The InChIKey is BQIFASCKZNGYMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N9O3/c1-27(2,3)23(17-7-8-21(29-10-17)18-11-30-26(28)31-12-18)24-33-25(39-34-24)19-13-32-36(14-19)16-22(37)35(4)15-20-6-5-9-38-20/h7-8,10-14,20,23H,5-6,9,15-16H2,1-4H3,(H2,28,30,31).

What are the key properties of 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]-2,2-dimethylpropyl]-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]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide has a molecular weight of 531.62 g/mol, XLogP of 3.18, 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]-2,2-dimethylpropyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-N-methyl-N-(oxolan-2-ylmethyl)acetamide is sourced from PubChem (CID 123171909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).