benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

C32H31FN6O2S — CID 140851538

About benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate

benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (PubChem CID 140851538) has the molecular formula C32H31FN6O2S and a molecular weight of 582.71 g/mol. Its IUPAC name is benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

Molecular Properties

• Compound Name: benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• PubChem CID: 140851538
• Molecular Formula: C32H31FN6O2S
• Molecular Weight: 582.71 g/mol
• Exact Mass: 582.22
• IUPAC Name: benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate
• SMILES: [C-]#[N+]CC1CN(c2nc(SC)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)OCc1ccccc1
• InChI: InChI=1S/C32H31FN6O2S/c1-34-18-23-19-38(16-17-39(23)32(40)41-21-22-8-4-3-5-9-22)30-26-14-15-37(20-28(26)35-31(36-30)42-2)29-13-12-27(33)24-10-6-7-11-25(24)29/h3-13,23H,14-21H2,2H3
• InChIKey: DKURNMHFZRZPKR-UHFFFAOYSA-N
• XLogP: 5.80
• TPSA: 66.16 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.71
LogP ≤ 5	5.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The IUPAC name of benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate (CID 140851538) is benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate.

What is the SMILES notation for benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The canonical SMILES for benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is [C-]#[N+]CC1CN(c2nc(SC)nc3c2CCN(c2ccc(F)c4ccccc24)C3)CCN1C(=O)OCc1ccccc1.

What is the InChIKey of benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

The InChIKey is DKURNMHFZRZPKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H31FN6O2S/c1-34-18-23-19-38(16-17-39(23)32(40)41-21-22-8-4-3-5-9-22)30-26-14-15-37(20-28(26)35-31(36-30)42-2)29-13-12-27(33)24-10-6-7-11-25(24)29/h3-13,23H,14-21H2,2H3.

What are the key properties of benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate?

benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate has a molecular weight of 582.71 g/mol, XLogP of 5.80, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[7-(4-fluoronaphthalen-1-yl)-2-methylsulfanyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate is sourced from PubChem (CID 140851538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).