1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane

C34H41ClFN7O2S — CID 167535881

About 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane (PubChem CID 167535881) has the molecular formula C34H41ClFN7O2S and a molecular weight of 666.27 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane
• PubChem CID: 167535881
• Molecular Formula: C34H41ClFN7O2S
• Molecular Weight: 666.27 g/mol
• Exact Mass: 665.27
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane
• SMILES: S.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)CC)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F
• InChI: InChI=1S/C34H39ClFN7O2.H2S/c1-5-40(4)21-34(13-14-34)22-45-33-38-28-20-41(29-11-7-9-24-8-6-10-27(35)30(24)29)15-12-26(28)31(39-33)42-16-17-43(32(44)23(2)36)25(19-42)18-37-3;/h6-11,25H,2,5,12-22H2,1,4H3;1H2/t25-;/m0./s1
• InChIKey: AOCRLBQTKRZMRS-UQIIZPHYSA-N
• XLogP: 5.49
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.27
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane (CID 167535881) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane.

What is the SMILES notation for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

The canonical SMILES for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane is S.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)CC)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C(=C)F.

What is the InChIKey of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

The InChIKey is AOCRLBQTKRZMRS-UQIIZPHYSA-N. The full InChI is InChI=1S/C34H39ClFN7O2.H2S/c1-5-40(4)21-34(13-14-34)22-45-33-38-28-20-41(29-11-7-9-24-8-6-10-27(35)30(24)29)15-12-26(28)31(39-33)42-16-17-43(32(44)23(2)36)25(19-42)18-37-3;/h6-11,25H,2,5,12-22H2,1,4H3;1H2/t25-;/m0./s1.

What are the key properties of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane?

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane has a molecular weight of 666.27 g/mol, XLogP of 5.49, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[[ethyl(methyl)amino]methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-2-fluoroprop-2-en-1-one;sulfane is sourced from PubChem (CID 167535881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).