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

C34H40ClN7O2S — CID 167691460

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

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-yn-1-one;sulfane (PubChem CID 167691460) has the molecular formula C34H40ClN7O2S and a molecular weight of 646.26 g/mol. Its IUPAC name is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-yn-1-one;sulfane.

Molecular Properties

• Compound Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-yn-1-one;sulfane
• PubChem CID: 167691460
• Molecular Formula: C34H40ClN7O2S
• Molecular Weight: 646.26 g/mol
• Exact Mass: 645.27
• IUPAC Name: 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-yn-1-one;sulfane
• SMILES: S.[C-]#[N+]C[C@H]1CN(c2nc(OCC3(CN(C)C)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)C#CC
• InChI: InChI=1S/C34H38ClN7O2.H2S/c1-5-8-30(43)42-18-17-41(20-25(42)19-36-2)32-26-13-16-40(29-12-7-10-24-9-6-11-27(35)31(24)29)21-28(26)37-33(38-32)44-23-34(14-15-34)22-39(3)4;/h6-7,9-12,25H,13-23H2,1,3-4H3;1H2/t25-;/m0./s1
• InChIKey: WZXXIEZPJWSSFL-UQIIZPHYSA-N
• XLogP: 4.64
• TPSA: 69.40 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	646.26
LogP ≤ 5	4.64
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': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-yn-1-one;sulfane (CID 167691460) is 1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-yn-1-one;sulfane.

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

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

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

The InChIKey is WZXXIEZPJWSSFL-UQIIZPHYSA-N. The full InChI is InChI=1S/C34H38ClN7O2.H2S/c1-5-8-30(43)42-18-17-41(20-25(42)19-36-2)32-26-13-16-40(29-12-7-10-24-9-6-11-27(35)31(24)29)21-28(26)37-33(38-32)44-23-34(14-15-34)22-39(3)4;/h6-7,9-12,25H,13-23H2,1,3-4H3;1H2/t25-;/m0./s1.

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

1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[[1-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-yn-1-one;sulfane has a molecular weight of 646.26 g/mol, XLogP of 4.64, 8 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-[(dimethylamino)methyl]cyclopropyl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-yn-1-one;sulfane is sourced from PubChem (CID 167691460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).