benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate

C34H31N5O3S — CID 171430072

About benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate

benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate (PubChem CID 171430072) has the molecular formula C34H31N5O3S and a molecular weight of 589.72 g/mol. Its IUPAC name is benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate
• PubChem CID: 171430072
• Molecular Formula: C34H31N5O3S
• Molecular Weight: 589.72 g/mol
• Exact Mass: 589.21
• IUPAC Name: benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate
• SMILES: CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCC1(O2)c2ccccc2-c2ccccc21
• InChI: InChI=1S/C34H31N5O3S/c1-43-32-36-30(38-19-20-39(24(21-38)16-18-35)33(40)41-22-23-9-3-2-4-10-23)27-15-17-34(42-31(27)37-32)28-13-7-5-11-25(28)26-12-6-8-14-29(26)34/h2-14,24H,15-17,19-22H2,1H3/t24-/m0/s1
• InChIKey: WFVZNJKFWSWMAO-DEOSSOPVSA-N
• XLogP: 6.19
• TPSA: 91.58 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.72
LogP ≤ 5	6.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate?

The IUPAC name of benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate (CID 171430072) is benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate.

What is the SMILES notation for benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate?

The canonical SMILES for benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate is CSc1nc2c(c(N3CCN(C(=O)OCc4ccccc4)[C@@H](CC#N)C3)n1)CCC1(O2)c2ccccc2-c2ccccc21.

What is the InChIKey of benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate?

The InChIKey is WFVZNJKFWSWMAO-DEOSSOPVSA-N. The full InChI is InChI=1S/C34H31N5O3S/c1-43-32-36-30(38-19-20-39(24(21-38)16-18-35)33(40)41-22-23-9-3-2-4-10-23)27-15-17-34(42-31(27)37-32)28-13-7-5-11-25(28)26-12-6-8-14-29(26)34/h2-14,24H,15-17,19-22H2,1H3/t24-/m0/s1.

What are the key properties of benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate?

benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate has a molecular weight of 589.72 g/mol, XLogP of 6.19, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2S)-2-(cyanomethyl)-4-(2-methylsulfanylspiro[5,6-dihydropyrano[2,3-d]pyrimidine-7,9'-fluorene]-4-yl)piperazine-1-carboxylate is sourced from PubChem (CID 171430072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).