3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol

C71H75BrF6N16O4S2 — CID 157317738

About 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol

3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol (PubChem CID 157317738) has the molecular formula C71H75BrF6N16O4S2 and a molecular weight of 1474.51 g/mol. Its IUPAC name is 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol.

Molecular Properties

• Compound Name: 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol
• PubChem CID: 157317738
• Molecular Formula: C71H75BrF6N16O4S2
• Molecular Weight: 1474.51 g/mol
• Exact Mass: 1472.47
• IUPAC Name: 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol
• SMILES: C.C.C.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(Br)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(SCc3ccc(OC)cc3)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.COc1ccc(CS)cc1
• InChI: InChI=1S/C34H31F3N8O2S.C26H22BrF3N8O.C8H10OS.3CH4/c1-4-44-17-26(34(35,36)37)41-30(44)23-9-5-20(6-10-23)16-45-31-25(33(43-45)48-18-21-7-13-24(46-2)14-8-21)15-38-29(42-31)27-28(22-11-12-22)39-19-40-32(27)47-3;1-3-37-12-18(26(28,29)30)34-23(37)16-6-4-14(5-7-16)11-38-24-17(21(27)36-38)10-31-22(35-24)19-20(15-8-9-15)32-13-33-25(19)39-2;1-9-8-4-2-7(6-10)3-5-8;;;/h5-10,13-15,17,19,22H,4,11-12,16,18H2,1-3H3;4-7,10,12-13,15H,3,8-9,11H2,1-2H3;2-5,10H,6H2,1H3;3*1H4
• InChIKey: BDUPJVALWTWLMX-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 211.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 22
• Rotatable Bonds: 20
• Heavy Atoms: 100
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1474.51
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol?

The IUPAC name of 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol (CID 157317738) is 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol.

What is the SMILES notation for 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol?

The canonical SMILES for 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol is C.C.C.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(Br)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.CCn1cc(C(F)(F)F)nc1-c1ccc(Cn2nc(SCc3ccc(OC)cc3)c3cnc(-c4c(OC)ncnc4C4CC4)nc32)cc1.COc1ccc(CS)cc1.

What is the InChIKey of 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol?

The InChIKey is BDUPJVALWTWLMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31F3N8O2S.C26H22BrF3N8O.C8H10OS.3CH4/c1-4-44-17-26(34(35,36)37)41-30(44)23-9-5-20(6-10-23)16-45-31-25(33(43-45)48-18-21-7-13-24(46-2)14-8-21)15-38-29(42-31)27-28(22-11-12-22)39-19-40-32(27)47-3;1-3-37-12-18(26(28,29)30)34-23(37)16-6-4-14(5-7-16)11-38-24-17(21(27)36-38)10-31-22(35-24)19-20(15-8-9-15)32-13-33-25(19)39-2;1-9-8-4-2-7(6-10)3-5-8;;;/h5-10,13-15,17,19,22H,4,11-12,16,18H2,1-3H3;4-7,10,12-13,15H,3,8-9,11H2,1-2H3;2-5,10H,6H2,1H3;3*1H4.

What are the key properties of 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol?

3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol has a molecular weight of 1474.51 g/mol, XLogP of 17.34, 20 rotatable bonds, 1 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]pyrazolo[3,4-d]pyrimidine;6-(4-cyclopropyl-6-methoxypyrimidin-5-yl)-1-[[4-[1-ethyl-4-(trifluoromethyl)imidazol-2-yl]phenyl]methyl]-3-[(4-methoxyphenyl)methylsulfanyl]pyrazolo[3,4-d]pyrimidine;methane;(4-methoxyphenyl)methanethiol is sourced from PubChem (CID 157317738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).