4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

C26H30F2N8OS — CID 87071117

About 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol

4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (PubChem CID 87071117) has the molecular formula C26H30F2N8OS and a molecular weight of 540.64 g/mol. Its IUPAC name is 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

Molecular Properties

• Compound Name: 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
• PubChem CID: 87071117
• Molecular Formula: C26H30F2N8OS
• Molecular Weight: 540.64 g/mol
• Exact Mass: 540.22
• IUPAC Name: 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol
• SMILES: OC1CCC(Nc2nc(CN3CCCC(F)(F)C3)cc(Nc3nc4ccc(-c5cn[nH]c5)cc4s3)n2)CC1
• InChI: InChI=1S/C26H30F2N8OS/c27-26(28)8-1-9-36(15-26)14-19-11-23(34-24(32-19)31-18-3-5-20(37)6-4-18)35-25-33-21-7-2-16(10-22(21)38-25)17-12-29-30-13-17/h2,7,10-13,18,20,37H,1,3-6,8-9,14-15H2,(H,29,30)(H2,31,32,33,34,35)
• InChIKey: VQTRSIXZLLKUPV-UHFFFAOYSA-N
• XLogP: 5.17
• TPSA: 114.88 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.64
LogP ≤ 5	5.17
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol (CID 87071117) is 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol.

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

The canonical SMILES for 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is OC1CCC(Nc2nc(CN3CCCC(F)(F)C3)cc(Nc3nc4ccc(-c5cn[nH]c5)cc4s3)n2)CC1.

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

The InChIKey is VQTRSIXZLLKUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30F2N8OS/c27-26(28)8-1-9-36(15-26)14-19-11-23(34-24(32-19)31-18-3-5-20(37)6-4-18)35-25-33-21-7-2-16(10-22(21)38-25)17-12-29-30-13-17/h2,7,10-13,18,20,37H,1,3-6,8-9,14-15H2,(H,29,30)(H2,31,32,33,34,35).

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

4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol has a molecular weight of 540.64 g/mol, XLogP of 5.17, 7 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[4-[(3,3-difluoropiperidin-1-yl)methyl]-6-[[6-(1H-pyrazol-4-yl)-1,3-benzothiazol-2-yl]amino]pyrimidin-2-yl]amino]cyclohexan-1-ol is sourced from PubChem (CID 87071117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).