benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride

C137H165Cl2F3N19O17PdS- — CID 167611063

About benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride

benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride (PubChem CID 167611063) has the molecular formula C137H165Cl2F3N19O17PdS- and a molecular weight of 2616.33 g/mol. Its IUPAC name is benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride.

Molecular Properties

• Compound Name: benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride
• PubChem CID: 167611063
• Molecular Formula: C137H165Cl2F3N19O17PdS-
• Molecular Weight: 2616.33 g/mol
• Exact Mass: 2613.07
• IUPAC Name: benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CC1.CCC(=O)Cl.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCCCC5)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCN(C(=O)OCc6ccccc6)CC5)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(OS(=O)(=O)C(F)(F)F)c4CO3)c12.Cl.O=C(OCc1ccccc1)N1CCNCC1.[CH3-].[Pd]
• InChI: InChI=1S/C36H41N5O4.C31H37N5O3.C29H36N4O2.C25H26F3N3O5S.C12H16N2O2.C3H5ClO.CH3.ClH.Pd/c1-25-9-6-12-27-13-7-15-29(33(25)27)32-21-31-30(24-43-32)34(38-35(37-31)44-23-28-14-8-16-39(28)2)40-17-19-41(20-18-40)36(42)45-22-26-10-4-3-5-11-26;1-4-28(37)35-14-16-36(17-15-35)30-25-20-38-27(24-12-6-10-22-9-5-8-21(2)29(22)24)18-26(25)32-31(33-30)39-19-23-11-7-13-34(23)3;1-20-9-6-10-21-11-7-13-23(27(20)21)26-17-25-24(19-34-26)28(33-15-4-3-5-16-33)31-29(30-25)35-18-22-12-8-14-32(22)2;1-15-6-3-7-16-8-4-10-18(22(15)16)21-12-20-19(14-34-21)23(36-37(32,33)25(26,27)28)30-24(29-20)35-13-17-9-5-11-31(17)2;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-2-3(4)5;;;/h3-7,9-13,15,28,32H,8,14,16-24H2,1-2H3;4-6,8-10,12,23,27H,1,7,11,13-20H2,2-3H3;6-7,9-11,13,22,26H,3-5,8,12,14-19H2,1-2H3;3-4,6-8,10,17,21H,5,9,11-14H2,1-2H3;1-5,13H,6-10H2;2H2,1H3;1H3;1H;/q;;;;;;-1;;/t28-,32?;23-,27?;22-,26?;17-,21?;;;;;/m0000...../s1
• InChIKey: USHATOUPEWXUNR-YMNINRBNSA-N
• XLogP: 22.67
• TPSA: 351.50 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 33
• Rotatable Bonds: 27
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2616.33
LogP ≤ 5	22.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	33

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride?

The IUPAC name of benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride (CID 167611063) is benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride.

What is the SMILES notation for benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride?

The canonical SMILES for benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2COC(c2cccc4cccc(C)c24)C3)CC1.CCC(=O)Cl.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCCCC5)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(N5CCN(C(=O)OCc6ccccc6)CC5)c4CO3)c12.Cc1cccc2cccc(C3Cc4nc(OC[C@@H]5CCCN5C)nc(OS(=O)(=O)C(F)(F)F)c4CO3)c12.Cl.O=C(OCc1ccccc1)N1CCNCC1.[CH3-].[Pd].

What is the InChIKey of benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride?

The InChIKey is USHATOUPEWXUNR-YMNINRBNSA-N. The full InChI is InChI=1S/C36H41N5O4.C31H37N5O3.C29H36N4O2.C25H26F3N3O5S.C12H16N2O2.C3H5ClO.CH3.ClH.Pd/c1-25-9-6-12-27-13-7-15-29(33(25)27)32-21-31-30(24-43-32)34(38-35(37-31)44-23-28-14-8-16-39(28)2)40-17-19-41(20-18-40)36(42)45-22-26-10-4-3-5-11-26;1-4-28(37)35-14-16-36(17-15-35)30-25-20-38-27(24-12-6-10-22-9-5-8-21(2)29(22)24)18-26(25)32-31(33-30)39-19-23-11-7-13-34(23)3;1-20-9-6-10-21-11-7-13-23(27(20)21)26-17-25-24(19-34-26)28(33-15-4-3-5-16-33)31-29(30-25)35-18-22-12-8-14-32(22)2;1-15-6-3-7-16-8-4-10-18(22(15)16)21-12-20-19(14-34-21)23(36-37(32,33)25(26,27)28)30-24(29-20)35-13-17-9-5-11-31(17)2;15-12(14-8-6-13-7-9-14)16-10-11-4-2-1-3-5-11;1-2-3(4)5;;;/h3-7,9-13,15,28,32H,8,14,16-24H2,1-2H3;4-6,8-10,12,23,27H,1,7,11,13-20H2,2-3H3;6-7,9-11,13,22,26H,3-5,8,12,14-19H2,1-2H3;3-4,6-8,10,17,21H,5,9,11-14H2,1-2H3;1-5,13H,6-10H2;2H2,1H3;1H3;1H;/q;;;;;;-1;;/t28-,32?;23-,27?;22-,26?;17-,21?;;;;;/m0000...../s1.

What are the key properties of benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride?

benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride has a molecular weight of 2616.33 g/mol, XLogP of 22.67, 27 rotatable bonds, 1 hydrogen bond donors, and 33 hydrogen bond acceptors.

Where does this data come from?

All data for benzyl 4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazine-1-carboxylate;benzyl piperazine-1-carboxylate;carbanide;1-[4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]prop-2-en-1-one;[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl] trifluoromethanesulfonate;7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-4-piperidin-1-yl-7,8-dihydro-5H-pyrano[4,3-d]pyrimidine;palladium;propanoyl chloride;hydrochloride is sourced from PubChem (CID 167611063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).