1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane

C141H196BrCl3F14N24O14S4 — CID 161481326

About 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane

1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 161481326) has the molecular formula C141H196BrCl3F14N24O14S4 and a molecular weight of 3031.78 g/mol. Its IUPAC name is 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 161481326
• Molecular Formula: C141H196BrCl3F14N24O14S4
• Molecular Weight: 3031.78 g/mol
• Exact Mass: 3027.23
• IUPAC Name: 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCC(F)(F)CC1.CCCBr.CCCN1CCC(F)(F)CC1.FC1(F)CCNCC1.OCCN1CCC(F)(F)CC1.OCCN1CCC(F)(F)CC1.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OCCN3CCC(F)(F)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCC(F)(F)CC3)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/C35H42ClF2N7O3.C31H35ClF2N6O.C29H33ClN6O3S.C10H17F2NO2.C8H15F2N.2C7H13F2NO.C6H6O3.C5H9F2N.C3H7Br.3H2S/c1-34(2,3)48-33(46)45-18-17-44(22-25(45)21-39-4)31-26-11-14-43(29-10-6-8-24-7-5-9-27(36)30(24)29)23-28(26)40-32(41-31)47-20-19-42-15-12-35(37,38)13-16-42;1-35-19-22-5-4-13-40(20-22)29-24-10-14-39(27-9-3-7-23-6-2-8-25(32)28(23)27)21-26(24)36-30(37-29)41-18-17-38-15-11-31(33,34)12-16-38;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;1-9(2,3)15-8(14)13-6-4-10(11,12)5-7-13;1-2-5-11-6-3-8(9,10)4-7-11;2*8-7(9)1-3-10(4-2-7)5-6-11;1-3-5(7)9-6(8)4-2;6-5(7)1-3-8-4-2-5;1-2-3-4;;;/h5-10,25H,11-23H2,1-3H3;2-3,6-9,22H,4-5,10-21H2;6-11,20H,12-18H2,1-3,5H3;4-7H2,1-3H3;2-7H2,1H3;2*11H,1-6H2;3-4H,1-2H2;8H,1-4H2;2-3H2,1H3;3*1H2/t25-;22-;20-,40?;;;;;;;;;;/m000........../s1
• InChIKey: WEJULDCULXBWSW-FAGKUZDKSA-N
• XLogP: 27.08
• TPSA: 346.07 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 32
• Rotatable Bonds: 27
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3031.78
LogP ≤ 5	27.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', '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 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane (CID 161481326) is 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.CC(C)(C)OC(=O)N1CCC(F)(F)CC1.CCCBr.CCCN1CCC(F)(F)CC1.FC1(F)CCNCC1.OCCN1CCC(F)(F)CC1.OCCN1CCC(F)(F)CC1.S.S.S.[C-]#[N+]C[C@@H]1CCCN(c2nc(OCCN3CCC(F)(F)CC3)nc3c2CCN(c2cccc4cccc(Cl)c24)C3)C1.[C-]#[N+]C[C@H]1CN(c2nc(OCCN3CCC(F)(F)CC3)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 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is WEJULDCULXBWSW-FAGKUZDKSA-N. The full InChI is InChI=1S/C35H42ClF2N7O3.C31H35ClF2N6O.C29H33ClN6O3S.C10H17F2NO2.C8H15F2N.2C7H13F2NO.C6H6O3.C5H9F2N.C3H7Br.3H2S/c1-34(2,3)48-33(46)45-18-17-44(22-25(45)21-39-4)31-26-11-14-43(29-10-6-8-24-7-5-9-27(36)30(24)29)23-28(26)40-32(41-31)47-20-19-42-15-12-35(37,38)13-16-42;1-35-19-22-5-4-13-40(20-22)29-24-10-14-39(27-9-3-7-23-6-2-8-25(32)28(23)27)21-26(24)36-30(37-29)41-18-17-38-15-11-31(33,34)12-16-38;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;1-9(2,3)15-8(14)13-6-4-10(11,12)5-7-13;1-2-5-11-6-3-8(9,10)4-7-11;2*8-7(9)1-3-10(4-2-7)5-6-11;1-3-5(7)9-6(8)4-2;6-5(7)1-3-8-4-2-5;1-2-3-4;;;/h5-10,25H,11-23H2,1-3H3;2-3,6-9,22H,4-5,10-21H2;6-11,20H,12-18H2,1-3,5H3;4-7H2,1-3H3;2-7H2,1H3;2*11H,1-6H2;3-4H,1-2H2;8H,1-4H2;2-3H2,1H3;3*1H2/t25-;22-;20-,40?;;;;;;;;;;/m000........../s1.

What are the key properties of 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane?

1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 3031.78 g/mol, XLogP of 27.08, 27 rotatable bonds, 3 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for 1-bromopropane;tert-butyl (2R)-4-[7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-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-methylsulfinyl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazine-1-carboxylate;tert-butyl 4,4-difluoropiperidine-1-carboxylate;7-(8-chloronaphthalen-1-yl)-2-[2-(4,4-difluoropiperidin-1-yl)ethoxy]-4-[(3R)-3-(isocyanomethyl)piperidin-1-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine;4,4-difluoropiperidine;bis(2-(4,4-difluoropiperidin-1-yl)ethanol);4,4-difluoro-1-propylpiperidine;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 161481326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).