tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane

C50H62F6N12O11 — CID 163816393

About tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane (PubChem CID 163816393) has the molecular formula C50H62F6N12O11 and a molecular weight of 1121.11 g/mol. Its IUPAC name is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane.

Molecular Properties

• Compound Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane
• PubChem CID: 163816393
• Molecular Formula: C50H62F6N12O11
• Molecular Weight: 1121.11 g/mol
• Exact Mass: 1120.46
• IUPAC Name: tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane
• SMILES: C.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2[nH]nc(Oc3cc(C(F)(F)F)ccn3)c12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCCCC1=O
• InChI: InChI=1S/C27H31F3N6O6.C21H23F3N6O5.2CH4/c1-25(2,3)41-23(38)35(24(39)42-26(4,5)6)20-19-21(33-14-32-20)36(16-9-7-8-10-17(16)37)34-22(19)40-18-13-15(11-12-31-18)27(28,29)30;1-19(2,3)34-17(31)30(18(32)35-20(4,5)6)15-13-14(26-10-27-15)28-29-16(13)33-12-9-11(7-8-25-12)21(22,23)24;;/h11-14,16H,7-10H2,1-6H3;7-10H,1-6H3,(H,26,27,28,29);2*1H4
• InChIKey: NRRSPLLTQQJVRK-UHFFFAOYSA-N
• XLogP: 12.90
• TPSA: 271.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1121.11
LogP ≤ 5	12.90
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

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-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane?

The IUPAC name of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane (CID 163816393) is tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane.

What is the SMILES notation for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane?

The canonical SMILES for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane is C.C.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2[nH]nc(Oc3cc(C(F)(F)F)ccn3)c12.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1ncnc2c1c(Oc1cc(C(F)(F)F)ccn1)nn2C1CCCCC1=O.

What is the InChIKey of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane?

The InChIKey is NRRSPLLTQQJVRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31F3N6O6.C21H23F3N6O5.2CH4/c1-25(2,3)41-23(38)35(24(39)42-26(4,5)6)20-19-21(33-14-32-20)36(16-9-7-8-10-17(16)37)34-22(19)40-18-13-15(11-12-31-18)27(28,29)30;1-19(2,3)34-17(31)30(18(32)35-20(4,5)6)15-13-14(26-10-27-15)28-29-16(13)33-12-9-11(7-8-25-12)21(22,23)24;;/h11-14,16H,7-10H2,1-6H3;7-10H,1-6H3,(H,26,27,28,29);2*1H4.

What are the key properties of tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane?

tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane has a molecular weight of 1121.11 g/mol, XLogP of 12.90, 7 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[1-(2-oxocyclohexyl)-3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;tert-butyl N-[(2-methylpropan-2-yl)oxycarbonyl]-N-[3-[[4-(trifluoromethyl)-2-pyridinyl]oxy]-1H-pyrazolo[5,4-d]pyrimidin-4-yl]carbamate;methane is sourced from PubChem (CID 163816393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).