7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile

C26H19BrN8O4 — CID 90671110

About 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile

7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile (PubChem CID 90671110) has the molecular formula C26H19BrN8O4 and a molecular weight of 587.39 g/mol. Its IUPAC name is 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile.

Molecular Properties

• Compound Name: 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
• PubChem CID: 90671110
• Molecular Formula: C26H19BrN8O4
• Molecular Weight: 587.39 g/mol
• Exact Mass: 586.07
• IUPAC Name: 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile
• SMILES: Cn1c2c(c(=O)n(C)c1=O)C1(C(=O)N(Cc3cn(-c4ccc(Br)cc4)nn3)c3ccccc31)C(C#N)=C(N)O2
• InChI: InChI=1S/C26H19BrN8O4/c1-32-22(36)20-23(33(2)25(32)38)39-21(29)18(11-28)26(20)17-5-3-4-6-19(17)34(24(26)37)12-15-13-35(31-30-15)16-9-7-14(27)8-10-16/h3-10,13H,12,29H2,1-2H3
• InChIKey: SSZVLYFXMZIBDA-UHFFFAOYSA-N
• XLogP: 1.35
• TPSA: 154.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.39
LogP ≤ 5	1.35
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?

The IUPAC name of 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile (CID 90671110) is 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile.

What is the SMILES notation for 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?

The canonical SMILES for 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile is Cn1c2c(c(=O)n(C)c1=O)C1(C(=O)N(Cc3cn(-c4ccc(Br)cc4)nn3)c3ccccc31)C(C#N)=C(N)O2.

What is the InChIKey of 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?

The InChIKey is SSZVLYFXMZIBDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19BrN8O4/c1-32-22(36)20-23(33(2)25(32)38)39-21(29)18(11-28)26(20)17-5-3-4-6-19(17)34(24(26)37)12-15-13-35(31-30-15)16-9-7-14(27)8-10-16/h3-10,13H,12,29H2,1-2H3.

What are the key properties of 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile?

7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile has a molecular weight of 587.39 g/mol, XLogP of 1.35, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 7'-amino-1-[[1-(4-bromophenyl)triazol-4-yl]methyl]-1',3'-dimethyl-2,2',4'-trioxospiro[indole-3,5'-pyrano[2,3-d]pyrimidine]-6'-carbonitrile is sourced from PubChem (CID 90671110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).