(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H27N7OS — CID 175643197

About (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 175643197) has the molecular formula C22H27N7OS and a molecular weight of 437.57 g/mol. Its IUPAC name is (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 175643197
• Molecular Formula: C22H27N7OS
• Molecular Weight: 437.57 g/mol
• Exact Mass: 437.20
• IUPAC Name: (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: CSc1ccnc(N2C[C@@H]3C[C@H](C2)c2ccc(CN(C)Cc4ncc[nH]4)c(=O)n2C3)n1
• InChI: InChI=1S/C22H27N7OS/c1-27(14-19-23-7-8-24-19)12-16-3-4-18-17-9-15(11-29(18)21(16)30)10-28(13-17)22-25-6-5-20(26-22)31-2/h3-8,15,17H,9-14H2,1-2H3,(H,23,24)/t15-,17+/m0/s1
• InChIKey: VGRVUENLOPXINP-DOTOQJQBSA-N
• XLogP: 2.34
• TPSA: 82.94 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.57
LogP ≤ 5	2.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 175643197) is (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CSc1ccnc(N2C[C@@H]3C[C@H](C2)c2ccc(CN(C)Cc4ncc[nH]4)c(=O)n2C3)n1.

What is the InChIKey of (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is VGRVUENLOPXINP-DOTOQJQBSA-N. The full InChI is InChI=1S/C22H27N7OS/c1-27(14-19-23-7-8-24-19)12-16-3-4-18-17-9-15(11-29(18)21(16)30)10-28(13-17)22-25-6-5-20(26-22)31-2/h3-8,15,17H,9-14H2,1-2H3,(H,23,24)/t15-,17+/m0/s1.

What are the key properties of (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

(1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 437.57 g/mol, XLogP of 2.34, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-5-[[1H-imidazol-2-ylmethyl(methyl)amino]methyl]-11-(4-methylsulfanylpyrimidin-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 175643197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).