1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea

C26H34N6O2 — CID 66967960

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea (PubChem CID 66967960) has the molecular formula C26H34N6O2 and a molecular weight of 462.60 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea
• PubChem CID: 66967960
• Molecular Formula: C26H34N6O2
• Molecular Weight: 462.60 g/mol
• Exact Mass: 462.27
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea
• SMILES: CCN1CCCC1CNc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)cn1
• InChI: InChI=1S/C26H34N6O2/c1-5-32-14-6-7-21(32)17-28-23-13-10-19(16-27-23)18-8-11-20(12-9-18)29-25(33)30-24-15-22(34-31-24)26(2,3)4/h8-13,15-16,21H,5-7,14,17H2,1-4H3,(H,27,28)(H2,29,30,31,33)
• InChIKey: NORHIORVXOJNHZ-UHFFFAOYSA-N
• XLogP: 5.57
• TPSA: 95.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.60
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea (CID 66967960) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea is CCN1CCCC1CNc1ccc(-c2ccc(NC(=O)Nc3cc(C(C)(C)C)on3)cc2)cn1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea?

The InChIKey is NORHIORVXOJNHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2/c1-5-32-14-6-7-21(32)17-28-23-13-10-19(16-27-23)18-8-11-20(12-9-18)29-25(33)30-24-15-22(34-31-24)26(2,3)4/h8-13,15-16,21H,5-7,14,17H2,1-4H3,(H,27,28)(H2,29,30,31,33).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea has a molecular weight of 462.60 g/mol, XLogP of 5.57, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[4-[6-[(1-ethylpyrrolidin-2-yl)methylamino]-3-pyridinyl]phenyl]urea is sourced from PubChem (CID 66967960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).