1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

C26H34N6O2S — CID 67250039

About 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol

1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (PubChem CID 67250039) has the molecular formula C26H34N6O2S and a molecular weight of 494.67 g/mol. Its IUPAC name is 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

Molecular Properties

• Compound Name: 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• PubChem CID: 67250039
• Molecular Formula: C26H34N6O2S
• Molecular Weight: 494.67 g/mol
• Exact Mass: 494.25
• IUPAC Name: 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol
• SMILES: Cc1cc(Nc2nccc(OCCNC3CCN(C)CC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1
• InChI: InChI=1S/C26H34N6O2S/c1-18-14-19(22-17-29-24(35-22)26(33)7-3-8-26)16-21(15-18)30-25-28-9-4-23(31-25)34-13-10-27-20-5-11-32(2)12-6-20/h4,9,14-17,20,27,33H,3,5-8,10-13H2,1-2H3,(H,28,30,31)
• InChIKey: OVAUNYXHKKIFRK-UHFFFAOYSA-N
• XLogP: 4.09
• TPSA: 95.43 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	494.67
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The IUPAC name of 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol (CID 67250039) is 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol.

What is the SMILES notation for 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The canonical SMILES for 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is Cc1cc(Nc2nccc(OCCNC3CCN(C)CC3)n2)cc(-c2cnc(C3(O)CCC3)s2)c1.

What is the InChIKey of 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

The InChIKey is OVAUNYXHKKIFRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N6O2S/c1-18-14-19(22-17-29-24(35-22)26(33)7-3-8-26)16-21(15-18)30-25-28-9-4-23(31-25)34-13-10-27-20-5-11-32(2)12-6-20/h4,9,14-17,20,27,33H,3,5-8,10-13H2,1-2H3,(H,28,30,31).

What are the key properties of 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol?

1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol has a molecular weight of 494.67 g/mol, XLogP of 4.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-[3-methyl-5-[[4-[2-[(1-methylpiperidin-4-yl)amino]ethoxy]pyrimidin-2-yl]amino]phenyl]-1,3-thiazol-2-yl]cyclobutan-1-ol is sourced from PubChem (CID 67250039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).