[(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol

C27H27F2N7O7S2 — CID 122625351

About [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol

[(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol (PubChem CID 122625351) has the molecular formula C27H27F2N7O7S2 and a molecular weight of 663.69 g/mol. Its IUPAC name is [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol.

Molecular Properties

• Compound Name: [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol
• PubChem CID: 122625351
• Molecular Formula: C27H27F2N7O7S2
• Molecular Weight: 663.69 g/mol
• Exact Mass: 663.14
• IUPAC Name: [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOC[C@@H]1CO
• InChI: InChI=1S/C27H27F2N7O7S2/c1-15-10-22(34-33-15)30-25-24(42-2)26(35-8-9-43-13-17(35)12-37)32-27(31-25)44-21-7-6-18(11-19(21)28)45(40,41)14-16-4-3-5-20(23(16)29)36(38)39/h3-7,10-11,17,37H,8-9,12-14H2,1-2H3,(H2,30,31,32,33,34)/t17-/m0/s1
• InChIKey: OCEVFQCDBCFYOK-KRWDZBQOSA-N
• XLogP: 3.77
• TPSA: 185.70 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.69
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol?

The IUPAC name of [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol (CID 122625351) is [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol.

What is the SMILES notation for [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol?

The canonical SMILES for [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc([N+](=O)[O-])c3F)cc2F)nc1N1CCOC[C@@H]1CO.

What is the InChIKey of [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol?

The InChIKey is OCEVFQCDBCFYOK-KRWDZBQOSA-N. The full InChI is InChI=1S/C27H27F2N7O7S2/c1-15-10-22(34-33-15)30-25-24(42-2)26(35-8-9-43-13-17(35)12-37)32-27(31-25)44-21-7-6-18(11-19(21)28)45(40,41)14-16-4-3-5-20(23(16)29)36(38)39/h3-7,10-11,17,37H,8-9,12-14H2,1-2H3,(H2,30,31,32,33,34)/t17-/m0/s1.

What are the key properties of [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol?

[(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol has a molecular weight of 663.69 g/mol, XLogP of 3.77, 11 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S)-4-[2-[2-fluoro-4-[(2-fluoro-3-nitrophenyl)methylsulfonyl]phenyl]sulfanyl-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-4-yl]morpholin-3-yl]methanol is sourced from PubChem (CID 122625351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).