6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

C33H37F6N7O3S2 — CID 122635147

About 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine

6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (PubChem CID 122635147) has the molecular formula C33H37F6N7O3S2 and a molecular weight of 757.83 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• PubChem CID: 122635147
• Molecular Formula: C33H37F6N7O3S2
• Molecular Weight: 757.83 g/mol
• Exact Mass: 757.23
• IUPAC Name: 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3c(F)c(F)c(F)c(F)c3F)cc2F)nc1N1CCC(CCN(C)C)CC1
• InChI: InChI=1S/C33H37F6N7O3S2/c1-17-15-22(44-43-17)40-30-29(49-6)31(46-13-10-18(11-14-46)9-12-45(4)5)42-32(41-30)50-21-8-7-19(16-20(21)34)51(47,48)33(2,3)23-24(35)26(37)28(39)27(38)25(23)36/h7-8,15-16,18H,9-14H2,1-6H3,(H2,40,41,42,43,44)
• InChIKey: ZWZFCRHMJCTDMM-UHFFFAOYSA-N
• XLogP: 7.12
• TPSA: 116.34 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	757.83
LogP ≤ 5	7.12
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine (CID 122635147) is 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine.

What is the SMILES notation for 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The canonical SMILES for 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)C(C)(C)c3c(F)c(F)c(F)c(F)c3F)cc2F)nc1N1CCC(CCN(C)C)CC1.

What is the InChIKey of 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

The InChIKey is ZWZFCRHMJCTDMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H37F6N7O3S2/c1-17-15-22(44-43-17)40-30-29(49-6)31(46-13-10-18(11-14-46)9-12-45(4)5)42-32(41-30)50-21-8-7-19(16-20(21)34)51(47,48)33(2,3)23-24(35)26(37)28(39)27(38)25(23)36/h7-8,15-16,18H,9-14H2,1-6H3,(H2,40,41,42,43,44).

What are the key properties of 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine?

6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine has a molecular weight of 757.83 g/mol, XLogP of 7.12, 12 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(dimethylamino)ethyl]piperidin-1-yl]-2-[2-fluoro-4-[2-(2,3,4,5,6-pentafluorophenyl)propan-2-ylsulfonyl]phenyl]sulfanyl-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)pyrimidin-4-amine is sourced from PubChem (CID 122635147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).