5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate

C119H129Br6F9N10O16 — CID 160618265

About 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate

5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate (PubChem CID 160618265) has the molecular formula C119H129Br6F9N10O16 and a molecular weight of 2606.81 g/mol. Its IUPAC name is 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate.

Molecular Properties

• Compound Name: 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate
• PubChem CID: 160618265
• Molecular Formula: C119H129Br6F9N10O16
• Molecular Weight: 2606.81 g/mol
• Exact Mass: 2599.46
• IUPAC Name: 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate
• SMILES: C.C.COC(=O)c1c(C)cc(Br)cc1F.COC(=O)c1c(F)cc(Br)cc1CBr.COc1ccc(CN)cc1.COc1ccc(CN2C(=O)c3c(F)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(F)cc(NC(=O)OC(C)(C)C)cc3C23CCCCC3)cc1.COc1ccc(CN2Cc3cc(Br)cc(F)c3C2=O)cc1.Cc1c(N)ncnc1Nc1cc(C(F)F)c2c(c1)C1(CCCCC1)NC2=O.Cc1cc(Br)cc(F)c1C(=O)O.[2H]CF
• InChI: InChI=1S/C26H31FN2O4.C21H21BrFNO2.C19H21F2N5O.C16H13BrFNO2.C9H7Br2FO2.C9H8BrFO2.C8H6BrFO2.C8H11NO.CH3F.2CH4/c1-25(2,3)33-24(31)28-18-14-20-22(21(27)15-18)23(30)29(26(20)12-6-5-7-13-26)16-17-8-10-19(32-4)11-9-17;1-26-16-7-5-14(6-8-16)13-24-20(25)19-17(11-15(22)12-18(19)23)21(24)9-3-2-4-10-21;1-10-16(22)23-9-24-17(10)25-11-7-12(15(20)21)14-13(8-11)19(26-18(14)27)5-3-2-4-6-19;1-21-13-4-2-10(3-5-13)8-19-9-11-6-12(17)7-14(18)15(11)16(19)20;1-14-9(13)8-5(4-10)2-6(11)3-7(8)12;1-5-3-6(10)4-7(11)8(5)9(12)13-2;1-4-2-5(9)3-6(10)7(4)8(11)12;1-10-8-4-2-7(6-9)3-5-8;1-2;;/h8-11,14-15H,5-7,12-13,16H2,1-4H3,(H,28,31);5-8,11-12H,2-4,9-10,13H2,1H3;7-9,15H,2-6H2,1H3,(H,26,27)(H3,22,23,24,25);2-7H,8-9H2,1H3;2-3H,4H2,1H3;3-4H,1-2H3;2-3H,1H3,(H,11,12);2-5H,6,9H2,1H3;1H3;2*1H4/i;;;;;;;;1D
• InChIKey: RGJHTHCVLNUGMN-CDXTWVRVSA-N
• XLogP: 30.67
• TPSA: 345.03 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 19
• Heavy Atoms: 160
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2606.81
LogP ≤ 5	30.67
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate?

The IUPAC name of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate (CID 160618265) is 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate.

What is the SMILES notation for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate?

The canonical SMILES for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate is C.C.COC(=O)c1c(C)cc(Br)cc1F.COC(=O)c1c(F)cc(Br)cc1CBr.COc1ccc(CN)cc1.COc1ccc(CN2C(=O)c3c(F)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(F)cc(NC(=O)OC(C)(C)C)cc3C23CCCCC3)cc1.COc1ccc(CN2Cc3cc(Br)cc(F)c3C2=O)cc1.Cc1c(N)ncnc1Nc1cc(C(F)F)c2c(c1)C1(CCCCC1)NC2=O.Cc1cc(Br)cc(F)c1C(=O)O.[2H]CF.

What is the InChIKey of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate?

The InChIKey is RGJHTHCVLNUGMN-CDXTWVRVSA-N. The full InChI is InChI=1S/C26H31FN2O4.C21H21BrFNO2.C19H21F2N5O.C16H13BrFNO2.C9H7Br2FO2.C9H8BrFO2.C8H6BrFO2.C8H11NO.CH3F.2CH4/c1-25(2,3)33-24(31)28-18-14-20-22(21(27)15-18)23(30)29(26(20)12-6-5-7-13-26)16-17-8-10-19(32-4)11-9-17;1-26-16-7-5-14(6-8-16)13-24-20(25)19-17(11-15(22)12-18(19)23)21(24)9-3-2-4-10-21;1-10-16(22)23-9-24-17(10)25-11-7-12(15(20)21)14-13(8-11)19(26-18(14)27)5-3-2-4-6-19;1-21-13-4-2-10(3-5-13)8-19-9-11-6-12(17)7-14(18)15(11)16(19)20;1-14-9(13)8-5(4-10)2-6(11)3-7(8)12;1-5-3-6(10)4-7(11)8(5)9(12)13-2;1-4-2-5(9)3-6(10)7(4)8(11)12;1-10-8-4-2-7(6-9)3-5-8;1-2;;/h8-11,14-15H,5-7,12-13,16H2,1-4H3,(H,28,31);5-8,11-12H,2-4,9-10,13H2,1H3;7-9,15H,2-6H2,1H3,(H,26,27)(H3,22,23,24,25);2-7H,8-9H2,1H3;2-3H,4H2,1H3;3-4H,1-2H3;2-3H,1H3,(H,11,12);2-5H,6,9H2,1H3;1H3;2*1H4/i;;;;;;;;1D;;.

What are the key properties of 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate?

5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate has a molecular weight of 2606.81 g/mol, XLogP of 30.67, 19 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(6-amino-5-methylpyrimidin-4-yl)amino]-7-(difluoromethyl)spiro[2H-isoindole-3,1'-cyclohexane]-1-one;5-bromo-7-fluoro-2-[(4-methoxyphenyl)methyl]-3H-isoindol-1-one;5'-bromo-7'-fluoro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;4-bromo-2-fluoro-6-methylbenzoic acid;tert-butyl N-[7'-fluoro-2'-[(4-methoxyphenyl)methyl]-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]carbamate;deuterio(fluoro)methane;methane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-fluorobenzoate;methyl 4-bromo-2-fluoro-6-methylbenzoate is sourced from PubChem (CID 160618265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).