bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea)

C82H84N16O12 — CID 161304236

About bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea)

bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea) (PubChem CID 161304236) has the molecular formula C82H84N16O12 and a molecular weight of 1485.67 g/mol. Its IUPAC name is bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea).

Molecular Properties

• Compound Name: bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea)
• PubChem CID: 161304236
• Molecular Formula: C82H84N16O12
• Molecular Weight: 1485.67 g/mol
• Exact Mass: 1484.65
• IUPAC Name: bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea)
• SMILES: CCc1cncc(Nc2cc(COc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)ccn2)n1.CCc1cncc(Nc2cc(COc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)ccn2)n1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O
• InChI: InChI=1S/2C37H38N8O2.2C4H4O4/c2*1-6-26-21-38-22-34(40-26)42-33-19-25(17-18-39-33)23-47-31-16-15-30(28-9-7-8-10-29(28)31)41-36(46)43-35-20-32(37(3,4)5)44-45(35)27-13-11-24(2)12-14-27;2*5-3(6)1-2-4(7)8/h2*7-22H,6,23H2,1-5H3,(H,39,40,42)(H2,41,43,46);2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1-
• InChIKey: DTPYFUOICHIPRP-FHQKDBNESA-N
• XLogP: 16.11
• TPSA: 386.96 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 20
• Rotatable Bonds: 22
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1485.67
LogP ≤ 5	16.11
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea)?

The IUPAC name of bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea) (CID 161304236) is bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea).

What is the SMILES notation for bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea)?

The canonical SMILES for bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea) is CCc1cncc(Nc2cc(COc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)ccn2)n1.CCc1cncc(Nc2cc(COc3ccc(NC(=O)Nc4cc(C(C)(C)C)nn4-c4ccc(C)cc4)c4ccccc34)ccn2)n1.O=C(O)/C=C\C(=O)O.O=C(O)/C=C\C(=O)O.

What is the InChIKey of bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea)?

The InChIKey is DTPYFUOICHIPRP-FHQKDBNESA-N. The full InChI is InChI=1S/2C37H38N8O2.2C4H4O4/c2*1-6-26-21-38-22-34(40-26)42-33-19-25(17-18-39-33)23-47-31-16-15-30(28-9-7-8-10-29(28)31)41-36(46)43-35-20-32(37(3,4)5)44-45(35)27-13-11-24(2)12-14-27;2*5-3(6)1-2-4(7)8/h2*7-22H,6,23H2,1-5H3,(H,39,40,42)(H2,41,43,46);2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1-.

What are the key properties of bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea)?

bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea) has a molecular weight of 1485.67 g/mol, XLogP of 16.11, 22 rotatable bonds, 10 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for bis((Z)-but-2-enedioic acid);bis(1-[3-tert-butyl-1-(4-methylphenyl)pyrazol-5-yl]-3-[4-[[2-[(6-ethylpyrazin-2-yl)amino]-4-pyridinyl]methoxy]naphthalen-1-yl]urea) is sourced from PubChem (CID 161304236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).