1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

C30H33FN6O3S — CID 58493670

About 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one

1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (PubChem CID 58493670) has the molecular formula C30H33FN6O3S and a molecular weight of 576.70 g/mol. Its IUPAC name is 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• PubChem CID: 58493670
• Molecular Formula: C30H33FN6O3S
• Molecular Weight: 576.70 g/mol
• Exact Mass: 576.23
• IUPAC Name: 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one
• SMILES: CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(O)(c4cc(F)ccc4OC)CC3)n2)cc1
• InChI: InChI=1S/C30H33FN6O3S/c1-4-22(38)16-20-5-8-23(9-6-20)41-29-33-26(32-27-15-19(2)35-36-27)18-28(34-29)37-13-11-30(39,12-14-37)24-17-21(31)7-10-25(24)40-3/h5-10,15,17-18,39H,4,11-14,16H2,1-3H3,(H2,32,33,34,35,36)
• InChIKey: YEGFSKRPVQICHR-UHFFFAOYSA-N
• XLogP: 5.56
• TPSA: 116.26 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	576.70
LogP ≤ 5	5.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The IUPAC name of 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one (CID 58493670) is 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one.

What is the SMILES notation for 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The canonical SMILES for 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is CCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)cc(N3CCC(O)(c4cc(F)ccc4OC)CC3)n2)cc1.

What is the InChIKey of 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

The InChIKey is YEGFSKRPVQICHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33FN6O3S/c1-4-22(38)16-20-5-8-23(9-6-20)41-29-33-26(32-27-15-19(2)35-36-27)18-28(34-29)37-13-11-30(39,12-14-37)24-17-21(31)7-10-25(24)40-3/h5-10,15,17-18,39H,4,11-14,16H2,1-3H3,(H2,32,33,34,35,36).

What are the key properties of 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one?

1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one has a molecular weight of 576.70 g/mol, XLogP of 5.56, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-(5-fluoro-2-methoxyphenyl)-4-hydroxypiperidin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]butan-2-one is sourced from PubChem (CID 58493670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).