[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol

C22H24ClF2N5OS — CID 167042316

About [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol

[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol (PubChem CID 167042316) has the molecular formula C22H24ClF2N5OS and a molecular weight of 479.98 g/mol. Its IUPAC name is [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol.

Molecular Properties

• Compound Name: [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol
• PubChem CID: 167042316
• Molecular Formula: C22H24ClF2N5OS
• Molecular Weight: 479.98 g/mol
• Exact Mass: 479.14
• IUPAC Name: [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol
• SMILES: Cc1cc(C(O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(Cl)cn2)c(-c2ccccn2)s1
• InChI: InChI=1S/C22H24ClF2N5OS/c1-13-8-22(24,25)12-30(18(13)11-29-21-27-9-15(23)10-28-21)20(31)16-7-14(2)32-19(16)17-5-3-4-6-26-17/h3-7,9-10,13,18,20,31H,8,11-12H2,1-2H3,(H,27,28,29)/t13-,18?,20?/m1/s1
• InChIKey: YCKFNDCEXGAJPO-PDYKDVAVSA-N
• XLogP: 5.01
• TPSA: 74.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.98
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol?

The IUPAC name of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol (CID 167042316) is [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol.

What is the SMILES notation for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol?

The canonical SMILES for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol is Cc1cc(C(O)N2CC(F)(F)C[C@@H](C)C2CNc2ncc(Cl)cn2)c(-c2ccccn2)s1.

What is the InChIKey of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol?

The InChIKey is YCKFNDCEXGAJPO-PDYKDVAVSA-N. The full InChI is InChI=1S/C22H24ClF2N5OS/c1-13-8-22(24,25)12-30(18(13)11-29-21-27-9-15(23)10-28-21)20(31)16-7-14(2)32-19(16)17-5-3-4-6-26-17/h3-7,9-10,13,18,20,31H,8,11-12H2,1-2H3,(H,27,28,29)/t13-,18?,20?/m1/s1.

What are the key properties of [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol?

[(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol has a molecular weight of 479.98 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-2-[[(5-chloropyrimidin-2-yl)amino]methyl]-5,5-difluoro-3-methylpiperidin-1-yl]-(5-methyl-2-pyridin-2-ylthiophen-3-yl)methanol is sourced from PubChem (CID 167042316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).