4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol

C25H22BrF3N4OS — CID 160988661

About 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 160988661) has the molecular formula C25H22BrF3N4OS and a molecular weight of 563.44 g/mol. Its IUPAC name is 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 160988661
• Molecular Formula: C25H22BrF3N4OS
• Molecular Weight: 563.44 g/mol
• Exact Mass: 562.06
• IUPAC Name: 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol
• SMILES: OC1CCC(Nc2nc(Cc3nc4ccc(Br)cc4s3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1
• InChI: InChI=1S/C25H22BrF3N4OS/c26-15-3-10-20-21(11-15)35-23(32-20)13-18-12-22(25(28,29)14-1-4-16(27)5-2-14)33-24(31-18)30-17-6-8-19(34)9-7-17/h1-5,10-12,17,19,34H,6-9,13H2,(H,30,31,33)
• InChIKey: TUIAGSMSOIQRLM-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 70.93 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.44
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The IUPAC name of 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 160988661) is 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol.

What is the SMILES notation for 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The canonical SMILES for 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(Cc3nc4ccc(Br)cc4s3)cc(C(F)(F)c3ccc(F)cc3)n2)CC1.

What is the InChIKey of 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?

The InChIKey is TUIAGSMSOIQRLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrF3N4OS/c26-15-3-10-20-21(11-15)35-23(32-20)13-18-12-22(25(28,29)14-1-4-16(27)5-2-14)33-24(31-18)30-17-6-8-19(34)9-7-17/h1-5,10-12,17,19,34H,6-9,13H2,(H,30,31,33).

What are the key properties of 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol?

4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 563.44 g/mol, XLogP of 6.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(6-bromo-1,3-benzothiazol-2-yl)methyl]-6-[difluoro-(4-fluorophenyl)methyl]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 160988661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).