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

C26H31N9O3 — CID 123998510

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

2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol (PubChem CID 123998510) has the molecular formula C26H31N9O3 and a molecular weight of 517.59 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]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol.

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]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol
• PubChem CID: 123998510
• Molecular Formula: C26H31N9O3
• Molecular Weight: 517.59 g/mol
• Exact Mass: 517.25
• IUPAC Name: 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol
• SMILES: CN(CC1CCCO1)C(O)Cn1cc(-c2nc(C3(c4ccc(-c5cnc(N)nc5)nc4)CCC3)no2)cn1
• InChI: InChI=1S/C26H31N9O3/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/h5-6,10-14,20,22,36H,2-4,7-9,15-16H2,1H3,(H2,27,29,30)
• InChIKey: NDKIYJJTGRBONN-UHFFFAOYSA-N
• XLogP: 2.27
• TPSA: 154.13 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.59
LogP ≤ 5	2.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol?

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]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol (CID 123998510) is 2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol.

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]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol?

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]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol 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]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol?

The InChIKey is NDKIYJJTGRBONN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N9O3/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/h5-6,10-14,20,22,36H,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]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol?

2-[4-[3-[1-[6-(2-aminopyrimidin-5-yl)-3-pyridinyl]cyclobutyl]-1,2,4-oxadiazol-5-yl]pyrazol-1-yl]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol has a molecular weight of 517.59 g/mol, XLogP of 2.27, 9 rotatable bonds, 2 hydrogen bond donors, and 12 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]-1-[methyl(oxolan-2-ylmethyl)amino]ethanol is sourced from PubChem (CID 123998510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).