tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane

C140H166F6N20O16S5 — CID 159588290

About tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane

tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 159588290) has the molecular formula C140H166F6N20O16S5 and a molecular weight of 2659.31 g/mol. Its IUPAC name is tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 159588290
• Molecular Formula: C140H166F6N20O16S5
• Molecular Weight: 2659.31 g/mol
• Exact Mass: 2657.13
• IUPAC Name: tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CC1CC#N.C=CC(=O)OC(=O)C=C.Cc1ccc2c(c1)C(=O)CCC2.Cc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.Cc1ccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCCC(CC#N)C4)C3)c2c1.Cc1ccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)C3)c2c1.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.S.S.S
• InChI: InChI=1S/C35H45N7O3.C33H39N7O2.C31H38N6O.C12H11F3O3S.C12H9F3O3S.C11H12O.C6H6O3.3H2S/c1-24-11-12-25-8-6-10-31(29(25)20-24)40-17-14-28-30(22-40)37-33(44-23-27-9-7-16-39(27)5)38-32(28)41-18-19-42(26(21-41)13-15-36)34(43)45-35(2,3)4;1-4-31(41)40-18-17-39(20-25(40)12-14-34)32-27-13-16-38(30-9-5-7-24-11-10-23(2)19-28(24)30)21-29(27)35-33(36-32)42-22-26-8-6-15-37(26)3;1-22-10-11-24-7-3-9-29(27(24)18-22)36-17-13-26-28(20-36)33-31(38-21-25-8-5-15-35(25)2)34-30(26)37-16-4-6-23(19-37)12-14-32;2*1-8-5-6-9-3-2-4-11(10(9)7-8)18-19(16,17)12(13,14)15;1-8-5-6-9-3-2-4-11(12)10(9)7-8;1-3-5(7)9-6(8)4-2;;;/h6,8,10-12,20,26-27H,7,9,13-14,16-19,21-23H2,1-5H3;4-5,7,9-11,19,25-26H,1,6,8,12-13,15-18,20-22H2,2-3H3;3,7,9-11,18,23,25H,4-6,8,12-13,15-17,19-21H2,1-2H3;4-7H,2-3H2,1H3;2-7H,1H3;5-7H,2-4H2,1H3;3-4H,1-2H2;3*1H2/t26?,27-;25?,26-;23?,25-;;;;;;;/m000......./s1
• InChIKey: MJXIFGVWIDISIZ-PICAASKSSA-N
• XLogP: 24.31
• TPSA: 402.59 Ų
• H-Bond Acceptors: 34
• Rotatable Bonds: 25
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2659.31
LogP ≤ 5	24.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'beta-keto/anhydride', '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 tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane (CID 159588290) is tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4ccc(C)cc24)C3)CC1CC#N.C=CC(=O)OC(=O)C=C.Cc1ccc2c(c1)C(=O)CCC2.Cc1ccc2c(c1)C(OS(=O)(=O)C(F)(F)F)=CCC2.Cc1ccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCCC(CC#N)C4)C3)c2c1.Cc1ccc2cccc(N3CCc4c(nc(OC[C@@H]5CCCN5C)nc4N4CCN(C(=O)OC(C)(C)C)C(CC#N)C4)C3)c2c1.Cc1ccc2cccc(OS(=O)(=O)C(F)(F)F)c2c1.S.S.S.

What is the InChIKey of tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is MJXIFGVWIDISIZ-PICAASKSSA-N. The full InChI is InChI=1S/C35H45N7O3.C33H39N7O2.C31H38N6O.C12H11F3O3S.C12H9F3O3S.C11H12O.C6H6O3.3H2S/c1-24-11-12-25-8-6-10-31(29(25)20-24)40-17-14-28-30(22-40)37-33(44-23-27-9-7-16-39(27)5)38-32(28)41-18-19-42(26(21-41)13-15-36)34(43)45-35(2,3)4;1-4-31(41)40-18-17-39(20-25(40)12-14-34)32-27-13-16-38(30-9-5-7-24-11-10-23(2)19-28(24)30)21-29(27)35-33(36-32)42-22-26-8-6-15-37(26)3;1-22-10-11-24-7-3-9-29(27(24)18-22)36-17-13-26-28(20-36)33-31(38-21-25-8-5-15-35(25)2)34-30(26)37-16-4-6-23(19-37)12-14-32;2*1-8-5-6-9-3-2-4-11(10(9)7-8)18-19(16,17)12(13,14)15;1-8-5-6-9-3-2-4-11(12)10(9)7-8;1-3-5(7)9-6(8)4-2;;;/h6,8,10-12,20,26-27H,7,9,13-14,16-19,21-23H2,1-5H3;4-5,7,9-11,19,25-26H,1,6,8,12-13,15-18,20-22H2,2-3H3;3,7,9-11,18,23,25H,4-6,8,12-13,15-17,19-21H2,1-2H3;4-7H,2-3H2,1H3;2-7H,1H3;5-7H,2-4H2,1H3;3-4H,1-2H2;3*1H2/t26?,27-;25?,26-;23?,25-;;;;;;;/m000......./s1.

What are the key properties of tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane?

tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 2659.31 g/mol, XLogP of 24.31, 25 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-(cyanomethyl)-4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate;7-methyl-3,4-dihydro-2H-naphthalen-1-one;(7-methyl-3,4-dihydronaphthalen-1-yl) trifluoromethanesulfonate;2-[1-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperidin-3-yl]acetonitrile;2-[4-[7-(7-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;(7-methylnaphthalen-1-yl) trifluoromethanesulfonate;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 159588290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).