N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

C22H25F2N7O2S — CID 122625333

About N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 122625333) has the molecular formula C22H25F2N7O2S and a molecular weight of 489.55 g/mol. Its IUPAC name is N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• PubChem CID: 122625333
• Molecular Formula: C22H25F2N7O2S
• Molecular Weight: 489.55 g/mol
• Exact Mass: 489.18
• IUPAC Name: N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CCC(F)(F)CC1
• InChI: InChI=1S/C22H25F2N7O2S/c1-13-12-17(30-29-13)26-19-18(33-3)20(31-10-8-22(23,24)9-11-31)28-21(27-19)34-16-6-4-15(5-7-16)25-14(2)32/h4-7,12H,8-11H2,1-3H3,(H,25,32)(H2,26,27,28,29,30)
• InChIKey: HEZSYISFNOKFLG-UHFFFAOYSA-N
• XLogP: 4.61
• TPSA: 108.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	489.55
LogP ≤ 5	4.61
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The IUPAC name of N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 122625333) is N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

What is the SMILES notation for N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The canonical SMILES for N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(NC(C)=O)cc2)nc1N1CCC(F)(F)CC1.

What is the InChIKey of N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The InChIKey is HEZSYISFNOKFLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F2N7O2S/c1-13-12-17(30-29-13)26-19-18(33-3)20(31-10-8-22(23,24)9-11-31)28-21(27-19)34-16-6-4-15(5-7-16)25-14(2)32/h4-7,12H,8-11H2,1-3H3,(H,25,32)(H2,26,27,28,29,30).

What are the key properties of N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 489.55 g/mol, XLogP of 4.61, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-(4,4-difluoropiperidin-1-yl)-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 122625333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).