5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine

C84H85BrCl4N16O6 — CID 157171723

About 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine

5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine (PubChem CID 157171723) has the molecular formula C84H85BrCl4N16O6 and a molecular weight of 1636.43 g/mol. Its IUPAC name is 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine.

Molecular Properties

• Compound Name: 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine
• PubChem CID: 157171723
• Molecular Formula: C84H85BrCl4N16O6
• Molecular Weight: 1636.43 g/mol
• Exact Mass: 1632.48
• IUPAC Name: 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine
• SMILES: COc1ccc(CN2C(=O)c3c(Cl)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(Cl)cc(Nc4ccncn4)cc3C23CCCCC3)cc1.Nc1ccncn1.O=C1NC2(CCCCC2)c2cc(Nc3ccncn3)cc(Cl)c21.O=C1NC2(CCCCC2)c2cc(Nc3ccncn3)cc(Cl)c21
• InChI: InChI=1S/C25H25ClN4O2.C21H21BrClNO2.2C17H17ClN4O.C4H5N3/c1-32-19-7-5-17(6-8-19)15-30-24(31)23-20(25(30)10-3-2-4-11-25)13-18(14-21(23)26)29-22-9-12-27-16-28-22;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;2*18-13-9-11(21-14-4-7-19-10-20-14)8-12-15(13)16(23)22-17(12)5-2-1-3-6-17;5-4-1-2-6-3-7-4/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,27,28,29);5-8,11-12H,2-4,9-10,13H2,1H3;2*4,7-10H,1-3,5-6H2,(H,22,23)(H,19,20,21);1-3H,(H2,5,6,7)
• InChIKey: ANNUDGVDCYEBOU-UHFFFAOYSA-N
• XLogP: 19.24
• TPSA: 282.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 111
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1636.43
LogP ≤ 5	19.24
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine?

The IUPAC name of 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine (CID 157171723) is 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine.

What is the SMILES notation for 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine?

The canonical SMILES for 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine is COc1ccc(CN2C(=O)c3c(Cl)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(Cl)cc(Nc4ccncn4)cc3C23CCCCC3)cc1.Nc1ccncn1.O=C1NC2(CCCCC2)c2cc(Nc3ccncn3)cc(Cl)c21.O=C1NC2(CCCCC2)c2cc(Nc3ccncn3)cc(Cl)c21.

What is the InChIKey of 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine?

The InChIKey is ANNUDGVDCYEBOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O2.C21H21BrClNO2.2C17H17ClN4O.C4H5N3/c1-32-19-7-5-17(6-8-19)15-30-24(31)23-20(25(30)10-3-2-4-11-25)13-18(14-21(23)26)29-22-9-12-27-16-28-22;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;2*18-13-9-11(21-14-4-7-19-10-20-14)8-12-15(13)16(23)22-17(12)5-2-1-3-6-17;5-4-1-2-6-3-7-4/h5-9,12-14,16H,2-4,10-11,15H2,1H3,(H,27,28,29);5-8,11-12H,2-4,9-10,13H2,1H3;2*4,7-10H,1-3,5-6H2,(H,22,23)(H,19,20,21);1-3H,(H2,5,6,7).

What are the key properties of 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine?

5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine has a molecular weight of 1636.43 g/mol, XLogP of 19.24, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for 5'-bromo-7'-chloro-2'-[(4-methoxyphenyl)methyl]spiro[cyclohexane-1,3'-isoindole]-1'-one;7'-chloro-2'-[(4-methoxyphenyl)methyl]-5'-(pyrimidin-4-ylamino)spiro[cyclohexane-1,3'-isoindole]-1'-one;bis(7-chloro-5-(pyrimidin-4-ylamino)spiro[2H-isoindole-3,1'-cyclohexane]-1-one);pyrimidin-4-amine is sourced from PubChem (CID 157171723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).