[4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid

C45H51FN8O11S2 — CID 87635066

About [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid

[4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid (PubChem CID 87635066) has the molecular formula C45H51FN8O11S2 and a molecular weight of 963.08 g/mol. Its IUPAC name is [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid.

Molecular Properties

• Compound Name: [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid
• PubChem CID: 87635066
• Molecular Formula: C45H51FN8O11S2
• Molecular Weight: 963.08 g/mol
• Exact Mass: 962.31
• IUPAC Name: [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid
• SMILES: C[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2F)nc(-c2ccc(N(C(=O)O)C(OS(C)(=O)=O)c3cc(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)OC(C)(C)C)cc4)n3)cc2)n1
• InChI: InChI=1S/C45H51FN8O11S2/c1-28-25-62-21-19-52(28)38-23-33(27-67(60,61)37-10-8-7-9-35(37)46)47-40(50-38)31-13-17-34(18-14-31)54(44(56)57)42(65-66(6,58)59)36-24-39(53-20-22-63-26-29(53)2)51-41(49-36)30-11-15-32(16-12-30)48-43(55)64-45(3,4)5/h7-18,23-24,28-29,42H,19-22,25-27H2,1-6H3,(H,48,55)(H,56,57)/t28-,29-,42?/m0/s1
• InChIKey: GCQAJDJZMSITNM-OWQXBBDKSA-N
• XLogP: 6.67
• TPSA: 232.88 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 16
• Rotatable Bonds: 13
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	963.08
LogP ≤ 5	6.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid?

The IUPAC name of [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid (CID 87635066) is [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid.

What is the SMILES notation for [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid?

The canonical SMILES for [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid is C[C@H]1COCCN1c1cc(CS(=O)(=O)c2ccccc2F)nc(-c2ccc(N(C(=O)O)C(OS(C)(=O)=O)c3cc(N4CCOC[C@@H]4C)nc(-c4ccc(NC(=O)OC(C)(C)C)cc4)n3)cc2)n1.

What is the InChIKey of [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid?

The InChIKey is GCQAJDJZMSITNM-OWQXBBDKSA-N. The full InChI is InChI=1S/C45H51FN8O11S2/c1-28-25-62-21-19-52(28)38-23-33(27-67(60,61)37-10-8-7-9-35(37)46)47-40(50-38)31-13-17-34(18-14-31)54(44(56)57)42(65-66(6,58)59)36-24-39(53-20-22-63-26-29(53)2)51-41(49-36)30-11-15-32(16-12-30)48-43(55)64-45(3,4)5/h7-18,23-24,28-29,42H,19-22,25-27H2,1-6H3,(H,48,55)(H,56,57)/t28-,29-,42?/m0/s1.

What are the key properties of [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid?

[4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid has a molecular weight of 963.08 g/mol, XLogP of 6.67, 13 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-[(2-fluorophenyl)sulfonylmethyl]-6-[(3S)-3-methylmorpholin-4-yl]pyrimidin-2-yl]phenyl]-[[6-[(3S)-3-methylmorpholin-4-yl]-2-[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]pyrimidin-4-yl]-methylsulfonyloxymethyl]carbamic acid is sourced from PubChem (CID 87635066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).