tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

C56H70F6N16O12S2 — CID 158075067

About tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide

tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (PubChem CID 158075067) has the molecular formula C56H70F6N16O12S2 and a molecular weight of 1337.40 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

Molecular Properties

• Compound Name: tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• PubChem CID: 158075067
• Molecular Formula: C56H70F6N16O12S2
• Molecular Weight: 1337.40 g/mol
• Exact Mass: 1336.47
• IUPAC Name: tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide
• SMILES: C.CN(C(=O)OC(C)(C)C)C(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1
• InChI: InChI=1S/C35H45F3N8O9S.C20H21F3N8O3S.CH4/c1-32(2,3)53-29(48)43(10)27(47)21-13-15-22(16-14-21)46(31(50)55-34(7,8)9)28-41-19-23(35(36,37)38)25(42-28)45(30(49)54-33(4,5)6)20-24-26(40-18-17-39-24)44(11)56(12,51)52;1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;/h13-19H,20H2,1-12H3;4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);1H4
• InChIKey: FMGPNKJADVJFQS-UHFFFAOYSA-N
• XLogP: 9.74
• TPSA: 336.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1337.40
LogP ≤ 5	9.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The IUPAC name of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide (CID 158075067) is tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide.

What is the SMILES notation for tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The canonical SMILES for tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is C.CN(C(=O)OC(C)(C)C)C(=O)c1ccc(N(C(=O)OC(C)(C)C)c2ncc(C(F)(F)F)c(N(Cc3nccnc3N(C)S(C)(=O)=O)C(=O)OC(C)(C)C)n2)cc1.CNC(=O)c1ccc(Nc2ncc(C(F)(F)F)c(NCc3nccnc3N(C)S(C)(=O)=O)n2)cc1.

What is the InChIKey of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

The InChIKey is FMGPNKJADVJFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45F3N8O9S.C20H21F3N8O3S.CH4/c1-32(2,3)53-29(48)43(10)27(47)21-13-15-22(16-14-21)46(31(50)55-34(7,8)9)28-41-19-23(35(36,37)38)25(42-28)45(30(49)54-33(4,5)6)20-24-26(40-18-17-39-24)44(11)56(12,51)52;1-24-18(32)12-4-6-13(7-5-12)29-19-28-10-14(20(21,22)23)16(30-19)27-11-15-17(26-9-8-25-15)31(2)35(3,33)34;/h13-19H,20H2,1-12H3;4-10H,11H2,1-3H3,(H,24,32)(H2,27,28,29,30);1H4.

What are the key properties of tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide?

tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide has a molecular weight of 1337.40 g/mol, XLogP of 9.74, 16 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-methyl-N-[4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-5-(trifluoromethyl)pyrimidin-2-yl]-[(2-methylpropan-2-yl)oxycarbonyl]amino]benzoyl]carbamate;methane;N-methyl-4-[[4-[[3-[methyl(methylsulfonyl)amino]pyrazin-2-yl]methylamino]-5-(trifluoromethyl)pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 158075067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).