benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium

C146H180N23O16PdS- — CID 167692831

About benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium

benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium (PubChem CID 167692831) has the molecular formula C146H180N23O16PdS- and a molecular weight of 2651.68 g/mol. Its IUPAC name is benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium.

Molecular Properties

• Compound Name: benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium
• PubChem CID: 167692831
• Molecular Formula: C146H180N23O16PdS-
• Molecular Weight: 2651.68 g/mol
• Exact Mass: 2649.27
• IUPAC Name: benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium
• SMILES: C=CC(C)=O.CCN(CC)CCO.[C-]#[N+]C[C@@H]1CCCN(c2nc(OCCN(CC)CC)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OCCN(CC)CC)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCN(CC)CC)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[CH3-].[Pd]
• InChI: InChI=1S/C38H44N6O4.C33H40N6O3.C33H33N5O5S.C31H39N5O2.C6H15NO.C4H6O.CH3.Pd/c1-5-42(6-2)20-21-46-37-40-33-22-34(31-17-11-16-29-15-10-12-27(3)35(29)31)47-26-32(33)36(41-37)43-18-19-44(30(24-43)23-39-4)38(45)48-25-28-13-8-7-9-14-28;1-6-30(40)39-16-15-38(21-25(39)20-34-5)32-27-22-42-29(26-14-10-13-24-12-9-11-23(4)31(24)26)19-28(27)35-33(36-32)41-18-17-37(7-2)8-3;1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-42-29)31(36-32(35-28)44(3,40)41)37-15-16-38(25(19-37)18-34-2)33(39)43-20-23-10-5-4-6-11-23;1-5-35(6-2)16-17-37-31-33-27-18-28(25-14-8-13-24-12-7-10-22(3)29(24)25)38-21-26(27)30(34-31)36-15-9-11-23(20-36)19-32-4;1-3-7(4-2)5-6-8;1-3-4(2)5;;/h7-17,30,34H,5-6,18-26H2,1-3H3;6,9-14,25,29H,1,7-8,15-22H2,2-4H3;4-14,25,29H,15-21H2,1,3H3;7-8,10,12-14,23,28H,5-6,9,11,15-21H2,1-3H3;8H,3-6H2,1-2H3;3H,1H2,2H3;1H3;/q;;;;;;-1;/t30-,34?;2*25-,29?;23-,28?;;;;/m0000..../s1
• InChIKey: UCRPTMXELDZMJY-ZMHOWZBYSA-N
• XLogP: 22.86
• TPSA: 361.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 32
• Rotatable Bonds: 41
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2651.68
LogP ≤ 5	22.86
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	32

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 benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium?

The IUPAC name of benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium (CID 167692831) is benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium.

What is the SMILES notation for benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium?

The canonical SMILES for benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium is C=CC(C)=O.CCN(CC)CCO.[C-]#[N+]C[C@@H]1CCCN(c2nc(OCCN(CC)CC)nc3c2COC(c2cccc4cccc(C)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OCCN(CC)CC)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)C=C.[C-]#[N+]C[C@H]1CN(c2nc(OCCN(CC)CC)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[C-]#[N+]C[C@H]1CN(c2nc(S(C)(=O)=O)nc3c2COC(c2cccc4cccc(C)c24)C3)CCN1C(=O)OCc1ccccc1.[CH3-].[Pd].

What is the InChIKey of benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium?

The InChIKey is UCRPTMXELDZMJY-ZMHOWZBYSA-N. The full InChI is InChI=1S/C38H44N6O4.C33H40N6O3.C33H33N5O5S.C31H39N5O2.C6H15NO.C4H6O.CH3.Pd/c1-5-42(6-2)20-21-46-37-40-33-22-34(31-17-11-16-29-15-10-12-27(3)35(29)31)47-26-32(33)36(41-37)43-18-19-44(30(24-43)23-39-4)38(45)48-25-28-13-8-7-9-14-28;1-6-30(40)39-16-15-38(21-25(39)20-34-5)32-27-22-42-29(26-14-10-13-24-12-9-11-23(4)31(24)26)19-28(27)35-33(36-32)41-18-17-37(7-2)8-3;1-22-9-7-12-24-13-8-14-26(30(22)24)29-17-28-27(21-42-29)31(36-32(35-28)44(3,40)41)37-15-16-38(25(19-37)18-34-2)33(39)43-20-23-10-5-4-6-11-23;1-5-35(6-2)16-17-37-31-33-27-18-28(25-14-8-13-24-12-7-10-22(3)29(24)25)38-21-26(27)30(34-31)36-15-9-11-23(20-36)19-32-4;1-3-7(4-2)5-6-8;1-3-4(2)5;;/h7-17,30,34H,5-6,18-26H2,1-3H3;6,9-14,25,29H,1,7-8,15-22H2,2-4H3;4-14,25,29H,15-21H2,1,3H3;7-8,10,12-14,23,28H,5-6,9,11,15-21H2,1-3H3;8H,3-6H2,1-2H3;3H,1H2,2H3;1H3;/q;;;;;;-1;/t30-,34?;2*25-,29?;23-,28?;;;;/m0000..../s1.

What are the key properties of benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium?

benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium has a molecular weight of 2651.68 g/mol, XLogP of 22.86, 41 rotatable bonds, 1 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl (2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;benzyl (2R)-2-(isocyanomethyl)-4-[7-(8-methylnaphthalen-1-yl)-2-methylsulfonyl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;but-3-en-2-one;carbanide;2-(diethylamino)ethanol;1-[(2R)-4-[2-[2-(diethylamino)ethoxy]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]prop-2-en-1-one;N,N-diethyl-2-[[4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-2-yl]oxy]ethanamine;palladium is sourced from PubChem (CID 167692831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).