1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea

C25H26N8O2S — CID 71812236

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea (PubChem CID 71812236) has the molecular formula C25H26N8O2S and a molecular weight of 502.60 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
• PubChem CID: 71812236
• Molecular Formula: C25H26N8O2S
• Molecular Weight: 502.60 g/mol
• Exact Mass: 502.19
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea
• SMILES: CC(C)(C)c1cc(NC(=O)Nc2ncc(CCNc3ncnc4[nH]c(-c5ccccc5)cc34)s2)no1
• InChI: InChI=1S/C25H26N8O2S/c1-25(2,3)19-12-20(33-35-19)31-23(34)32-24-27-13-16(36-24)9-10-26-21-17-11-18(15-7-5-4-6-8-15)30-22(17)29-14-28-21/h4-8,11-14H,9-10H2,1-3H3,(H2,26,28,29,30)(H2,27,31,32,33,34)
• InChIKey: ZYQHKMIQKXCKKU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 133.65 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.60
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea (CID 71812236) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea is CC(C)(C)c1cc(NC(=O)Nc2ncc(CCNc3ncnc4[nH]c(-c5ccccc5)cc34)s2)no1.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

The InChIKey is ZYQHKMIQKXCKKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26N8O2S/c1-25(2,3)19-12-20(33-35-19)31-23(34)32-24-27-13-16(36-24)9-10-26-21-17-11-18(15-7-5-4-6-8-15)30-22(17)29-14-28-21/h4-8,11-14H,9-10H2,1-3H3,(H2,26,28,29,30)(H2,27,31,32,33,34).

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea has a molecular weight of 502.60 g/mol, XLogP of 5.67, 7 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-[5-[2-[(6-phenyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]ethyl]-1,3-thiazol-2-yl]urea is sourced from PubChem (CID 71812236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).