bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate

C158H191Br7N22O21 — CID 159061954

About bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate

bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate (PubChem CID 159061954) has the molecular formula C158H191Br7N22O21 and a molecular weight of 3293.73 g/mol. Its IUPAC name is bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate.

Molecular Properties

• Compound Name: bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate
• PubChem CID: 159061954
• Molecular Formula: C158H191Br7N22O21
• Molecular Weight: 3293.73 g/mol
• Exact Mass: 3284.88
• IUPAC Name: bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate
• SMILES: BrCCCCCBr.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(N)ncn1.COC(=O)c1c(C)cc(Br)cc1C.COC(=O)c1c(C)cc(Br)cc1CBr.COc1ccc(CN)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Nc4cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncn4)cc3C23CCCCC3)cc1.COc1ccc(CN2Cc3cc(Br)cc(C)c3C2=O)cc1.Cc1cc(Nc2cc(N)ncn2)cc2c1C(=O)NC21CCCCC1.Cc1cc(Nc2cc(N)ncn2)cc2c1C(=O)NC21CCCCC1
• InChI: InChI=1S/C36H45N5O6.C22H24BrNO2.2C18H21N5O.C17H16BrNO2.C14H22N4O4.C10H10Br2O2.C10H11BrO2.C8H11NO.C5H10Br2/c1-23-18-25(39-28-20-29(38-22-37-28)41(32(43)46-34(2,3)4)33(44)47-35(5,6)7)19-27-30(23)31(42)40(36(27)16-10-9-11-17-36)21-24-12-14-26(45-8)15-13-24;1-15-12-17(23)13-19-20(15)21(25)24(22(19)10-4-3-5-11-22)14-16-6-8-18(26-2)9-7-16;2*1-11-7-12(22-15-9-14(19)20-10-21-15)8-13-16(11)17(24)23-18(13)5-3-2-4-6-18;1-11-7-14(18)8-13-10-19(17(20)16(11)13)9-12-3-5-15(21-2)6-4-12;1-13(2,3)21-11(19)18(12(20)22-14(4,5)6)10-7-9(15)16-8-17-10;1-6-3-8(12)4-7(5-11)9(6)10(13)14-2;1-6-4-8(11)5-7(2)9(6)10(12)13-3;1-10-8-4-2-7(6-9)3-5-8;6-4-2-1-3-5-7/h12-15,18-20,22H,9-11,16-17,21H2,1-8H3,(H,37,38,39);6-9,12-13H,3-5,10-11,14H2,1-2H3;2*7-10H,2-6H2,1H3,(H,23,24)(H3,19,20,21,22);3-8H,9-10H2,1-2H3;7-8H,1-6H3,(H2,15,16,17);3-4H,5H2,1-2H3;4-5H,1-3H3;2-5H,6,9H2,1H3;1-5H2
• InChIKey: JYOVMMQRQLQOPT-UHFFFAOYSA-N
• XLogP: 36.69
• TPSA: 563.62 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 36
• Rotatable Bonds: 26
• Heavy Atoms: 208
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3293.73
LogP ≤ 5	36.69
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	36

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate?

The IUPAC name of bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate (CID 159061954) is bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate.

What is the SMILES notation for bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate?

The canonical SMILES for bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate is BrCCCCCBr.CC(C)(C)OC(=O)N(C(=O)OC(C)(C)C)c1cc(N)ncn1.COC(=O)c1c(C)cc(Br)cc1C.COC(=O)c1c(C)cc(Br)cc1CBr.COc1ccc(CN)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Nc4cc(N(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C)ncn4)cc3C23CCCCC3)cc1.COc1ccc(CN2Cc3cc(Br)cc(C)c3C2=O)cc1.Cc1cc(Nc2cc(N)ncn2)cc2c1C(=O)NC21CCCCC1.Cc1cc(Nc2cc(N)ncn2)cc2c1C(=O)NC21CCCCC1.

What is the InChIKey of bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate?

The InChIKey is JYOVMMQRQLQOPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H45N5O6.C22H24BrNO2.2C18H21N5O.C17H16BrNO2.C14H22N4O4.C10H10Br2O2.C10H11BrO2.C8H11NO.C5H10Br2/c1-23-18-25(39-28-20-29(38-22-37-28)41(32(43)46-34(2,3)4)33(44)47-35(5,6)7)19-27-30(23)31(42)40(36(27)16-10-9-11-17-36)21-24-12-14-26(45-8)15-13-24;1-15-12-17(23)13-19-20(15)21(25)24(22(19)10-4-3-5-11-22)14-16-6-8-18(26-2)9-7-16;2*1-11-7-12(22-15-9-14(19)20-10-21-15)8-13-16(11)17(24)23-18(13)5-3-2-4-6-18;1-11-7-14(18)8-13-10-19(17(20)16(11)13)9-12-3-5-15(21-2)6-4-12;1-13(2,3)21-11(19)18(12(20)22-14(4,5)6)10-7-9(15)16-8-17-10;1-6-3-8(12)4-7(5-11)9(6)10(13)14-2;1-6-4-8(11)5-7(2)9(6)10(12)13-3;1-10-8-4-2-7(6-9)3-5-8;6-4-2-1-3-5-7/h12-15,18-20,22H,9-11,16-17,21H2,1-8H3,(H,37,38,39);6-9,12-13H,3-5,10-11,14H2,1-2H3;2*7-10H,2-6H2,1H3,(H,23,24)(H3,19,20,21,22);3-8H,9-10H2,1-2H3;7-8H,1-6H3,(H2,15,16,17);3-4H,5H2,1-2H3;4-5H,1-3H3;2-5H,6,9H2,1H3;1-5H2.

What are the key properties of bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate?

bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate has a molecular weight of 3293.73 g/mol, XLogP of 36.69, 26 rotatable bonds, 9 hydrogen bond donors, and 36 hydrogen bond acceptors.

Where does this data come from?

All data for bis(5-[(6-aminopyrimidin-4-yl)amino]-7-methylspiro[2H-isoindole-3,1'-cyclohexane]-1-one);5-bromo-2-[(4-methoxyphenyl)methyl]-7-methyl-3H-isoindol-1-one;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;tert-butyl N-(6-aminopyrimidin-4-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;tert-butyl N-[6-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidin-4-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate;1,5-dibromopentane;(4-methoxyphenyl)methanamine;methyl 4-bromo-2-(bromomethyl)-6-methylbenzoate;methyl 4-bromo-2,6-dimethylbenzoate is sourced from PubChem (CID 159061954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).