5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile

C29H30F2N8OS — CID 87070540

About 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile

5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile (PubChem CID 87070540) has the molecular formula C29H30F2N8OS and a molecular weight of 576.68 g/mol. Its IUPAC name is 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile
• PubChem CID: 87070540
• Molecular Formula: C29H30F2N8OS
• Molecular Weight: 576.68 g/mol
• Exact Mass: 576.22
• IUPAC Name: 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile
• SMILES: N#Cc1cncc(-c2ccc3nc(Nc4cc(CN5CCCC(F)(F)C5)nc(NC5CCC(O)CC5)n4)sc3c2)c1
• InChI: InChI=1S/C29H30F2N8OS/c30-29(31)8-1-9-39(17-29)16-22-12-26(37-27(35-22)34-21-3-5-23(40)6-4-21)38-28-36-24-7-2-19(11-25(24)41-28)20-10-18(13-32)14-33-15-20/h2,7,10-12,14-15,21,23,40H,1,3-6,8-9,16-17H2,(H2,34,35,36,37,38)
• InChIKey: RQLJDVHIEFRTKF-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 122.88 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.68
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile?

The IUPAC name of 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile (CID 87070540) is 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile.

What is the SMILES notation for 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile?

The canonical SMILES for 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile is N#Cc1cncc(-c2ccc3nc(Nc4cc(CN5CCCC(F)(F)C5)nc(NC5CCC(O)CC5)n4)sc3c2)c1.

What is the InChIKey of 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile?

The InChIKey is RQLJDVHIEFRTKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30F2N8OS/c30-29(31)8-1-9-39(17-29)16-22-12-26(37-27(35-22)34-21-3-5-23(40)6-4-21)38-28-36-24-7-2-19(11-25(24)41-28)20-10-18(13-32)14-33-15-20/h2,7,10-12,14-15,21,23,40H,1,3-6,8-9,16-17H2,(H2,34,35,36,37,38).

What are the key properties of 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile?

5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile has a molecular weight of 576.68 g/mol, XLogP of 5.71, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[[6-[(3,3-difluoropiperidin-1-yl)methyl]-2-[(4-hydroxycyclohexyl)amino]pyrimidin-4-yl]amino]-1,3-benzothiazol-6-yl]pyridine-3-carbonitrile is sourced from PubChem (CID 87070540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).