4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile)

C92H93BrN20O6 — CID 158496236

About 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile)

4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile) (PubChem CID 158496236) has the molecular formula C92H93BrN20O6 and a molecular weight of 1654.79 g/mol. Its IUPAC name is 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile).

Molecular Properties

• Compound Name: 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile)
• PubChem CID: 158496236
• Molecular Formula: C92H93BrN20O6
• Molecular Weight: 1654.79 g/mol
• Exact Mass: 1652.68
• IUPAC Name: 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile)
• SMILES: COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncncc4C#N)cc3C23CCCCC3)cc1.Cc1cc(Nc2ncncc2C#N)cc2c1C(=O)NC21CCCCC1.Cc1cc(Nc2ncncc2C#N)cc2c1C(=O)NC21CCCCC1.N#Cc1cncnc1N
• InChI: InChI=1S/C27H27N5O2.C22H24BrNO2.2C19H19N5O.C5H4N4/c1-18-12-21(31-25-20(14-28)15-29-17-30-25)13-23-24(18)26(33)32(27(23)10-4-3-5-11-27)16-19-6-8-22(34-2)9-7-19;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*1-12-7-14(23-17-13(9-20)10-21-11-22-17)8-15-16(12)18(25)24-19(15)5-3-2-4-6-19;6-1-4-2-8-3-9-5(4)7/h6-9,12-13,15,17H,3-5,10-11,16H2,1-2H3,(H,29,30,31);6-9,12-13H,3-5,10-11,14H2,1-2H3;2*7-8,10-11H,2-6H2,1H3,(H,24,25)(H,21,22,23);2-3H,(H2,7,8,9)
• InChIKey: HJIDNTVCOHDLCW-UHFFFAOYSA-N
• XLogP: 17.34
• TPSA: 377.67 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 12
• Heavy Atoms: 119
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1654.79
LogP ≤ 5	17.34
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile)?

The IUPAC name of 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile) (CID 158496236) is 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile).

What is the SMILES notation for 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile)?

The canonical SMILES for 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile) is COc1ccc(CN2C(=O)c3c(C)cc(Br)cc3C23CCCCC3)cc1.COc1ccc(CN2C(=O)c3c(C)cc(Nc4ncncc4C#N)cc3C23CCCCC3)cc1.Cc1cc(Nc2ncncc2C#N)cc2c1C(=O)NC21CCCCC1.Cc1cc(Nc2ncncc2C#N)cc2c1C(=O)NC21CCCCC1.N#Cc1cncnc1N.

What is the InChIKey of 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile)?

The InChIKey is HJIDNTVCOHDLCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O2.C22H24BrNO2.2C19H19N5O.C5H4N4/c1-18-12-21(31-25-20(14-28)15-29-17-30-25)13-23-24(18)26(33)32(27(23)10-4-3-5-11-27)16-19-6-8-22(34-2)9-7-19;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*1-12-7-14(23-17-13(9-20)10-21-11-22-17)8-15-16(12)18(25)24-19(15)5-3-2-4-6-19;6-1-4-2-8-3-9-5(4)7/h6-9,12-13,15,17H,3-5,10-11,16H2,1-2H3,(H,29,30,31);6-9,12-13H,3-5,10-11,14H2,1-2H3;2*7-8,10-11H,2-6H2,1H3,(H,24,25)(H,21,22,23);2-3H,(H2,7,8,9).

What are the key properties of 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile)?

4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile) has a molecular weight of 1654.79 g/mol, XLogP of 17.34, 12 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 4-aminopyrimidine-5-carbonitrile;5'-bromo-2'-[(4-methoxyphenyl)methyl]-7'-methylspiro[cyclohexane-1,3'-isoindole]-1'-one;4-[[2'-[(4-methoxyphenyl)methyl]-7'-methyl-1'-oxospiro[cyclohexane-1,3'-isoindole]-5'-yl]amino]pyrimidine-5-carbonitrile;bis(4-[(7-methyl-1-oxospiro[2H-isoindole-3,1'-cyclohexane]-5-yl)amino]pyrimidine-5-carbonitrile) is sourced from PubChem (CID 158496236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).