tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane

C144H197Cl4F2N27O16S13 — CID 157075925

About tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane (PubChem CID 157075925) has the molecular formula C144H197Cl4F2N27O16S13 and a molecular weight of 3159.01 g/mol. Its IUPAC name is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane.

Molecular Properties

• Compound Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane
• PubChem CID: 157075925
• Molecular Formula: C144H197Cl4F2N27O16S13
• Molecular Weight: 3159.01 g/mol
• Exact Mass: 3154.05
• IUPAC Name: tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane
• SMILES: O=C(O)/C=C/CF.OCCCN1C[C@@H]2C[C@H]1CO2.S.S.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CF.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C36H44ClN7O4.C35H39ClFN7O3.C32H37ClN6O2.C29H33ClN6O3S.C8H15NO2.C4H5FO2.12H2S/c1-36(2,3)48-35(45)44-16-15-43(20-26(44)19-38-4)33-28-12-14-42(31-11-6-9-24-8-5-10-29(37)32(24)31)22-30(28)39-34(40-33)46-17-7-13-41-21-27-18-25(41)23-47-27;1-38-19-26-20-43(15-16-44(26)32(45)10-4-12-37)34-28-11-14-42(31-9-3-7-24-6-2-8-29(36)33(24)31)22-30(28)39-35(40-34)46-17-5-13-41-21-27-18-25(41)23-47-27;1-34-17-22-6-4-12-39(18-22)31-26-11-14-38(29-10-3-8-23-7-2-9-27(33)30(23)29)20-28(26)35-32(36-31)40-15-5-13-37-19-25-16-24(37)21-41-25;1-29(2,3)39-28(37)36-15-14-35(17-20(36)16-31-4)26-21-12-13-34(18-23(21)32-27(33-26)40(5)38)24-11-7-9-19-8-6-10-22(30)25(19)24;10-3-1-2-9-5-8-4-7(9)6-11-8;5-3-1-2-4(6)7;;;;;;;;;;;;/h5-6,8-11,25-27H,7,12-23H2,1-3H3;2-4,6-10,25-27H,5,11-23H2;2-3,7-10,22,24-25H,4-6,11-21H2;6-11,20H,12-18H2,1-3,5H3;7-8,10H,1-6H2;1-2H,3H2,(H,6,7);12*1H2/b;10-4+;;;;2-1+;;;;;;;;;;;;/t2*25-,26-,27-;22-,24-,25-;20-,40?;7-,8-;;;;;;;;;;;;;/m00000............./s1
• InChIKey: ACYXYELNAYNXAR-JUSGLRQXSA-N
• XLogP: 21.93
• TPSA: 378.04 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 35
• Rotatable Bonds: 35
• Heavy Atoms: 206
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3159.01
LogP ≤ 5	21.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	35

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane?

The IUPAC name of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane (CID 157075925) is tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane.

What is the SMILES notation for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane?

The canonical SMILES for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane is O=C(O)/C=C/CF.OCCCN1C[C@@H]2C[C@H]1CO2.S.S.S.S.S.S.S.S.S.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)/C=C/CF.[C-]#[N+]C[C@H]1CN(c2nc(OCCCN3C[C@@H]4C[C@H]3CO4)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.[C-]#[N+]C[C@H]1CN(c2nc(S(C)=O)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)CCN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane?

The InChIKey is ACYXYELNAYNXAR-JUSGLRQXSA-N. The full InChI is InChI=1S/C36H44ClN7O4.C35H39ClFN7O3.C32H37ClN6O2.C29H33ClN6O3S.C8H15NO2.C4H5FO2.12H2S/c1-36(2,3)48-35(45)44-16-15-43(20-26(44)19-38-4)33-28-12-14-42(31-11-6-9-24-8-5-10-29(37)32(24)31)22-30(28)39-34(40-33)46-17-7-13-41-21-27-18-25(41)23-47-27;1-38-19-26-20-43(15-16-44(26)32(45)10-4-12-37)34-28-11-14-42(31-9-3-7-24-6-2-8-29(36)33(24)31)22-30(28)39-35(40-34)46-17-5-13-41-21-27-18-25(41)23-47-27;1-34-17-22-6-4-12-39(18-22)31-26-11-14-38(29-10-3-8-23-7-2-9-27(33)30(23)29)20-28(26)35-32(36-31)40-15-5-13-37-19-25-16-24(37)21-41-25;1-29(2,3)39-28(37)36-15-14-35(17-20(36)16-31-4)26-21-12-13-34(18-23(21)32-27(33-26)40(5)38)24-11-7-9-19-8-6-10-22(30)25(19)24;10-3-1-2-9-5-8-4-7(9)6-11-8;5-3-1-2-4(6)7;;;;;;;;;;;;/h5-6,8-11,25-27H,7,12-23H2,1-3H3;2-4,6-10,25-27H,5,11-23H2;2-3,7-10,22,24-25H,4-6,11-21H2;6-11,20H,12-18H2,1-3,5H3;7-8,10H,1-6H2;1-2H,3H2,(H,6,7);12*1H2/b;10-4+;;;;2-1+;;;;;;;;;;;;/t2*25-,26-,27-;22-,24-,25-;20-,40?;7-,8-;;;;;;;;;;;;;/m00000............./s1.

What are the key properties of tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane?

tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane has a molecular weight of 3159.01 g/mol, XLogP of 21.93, 35 rotatable bonds, 2 hydrogen bond donors, and 35 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;(1S,4S)-5-[3-[[7-(8-chloronaphthalen-1-yl)-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-2-yl]oxy]propyl]-2-oxa-5-azabicyclo[2.2.1]heptane;(E)-1-[(2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]-4-fluorobut-2-en-1-one;(E)-4-fluorobut-2-enoic acid;3-[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]propan-1-ol;sulfane is sourced from PubChem (CID 157075925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).