1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane

C70H81Cl2F4N13O6S2 — CID 157093538

About 1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane

1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane (PubChem CID 157093538) has the molecular formula C70H81Cl2F4N13O6S2 and a molecular weight of 1411.53 g/mol. Its IUPAC name is 1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane.

Molecular Properties

• Compound Name: 1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane
• PubChem CID: 157093538
• Molecular Formula: C70H81Cl2F4N13O6S2
• Molecular Weight: 1411.53 g/mol
• Exact Mass: 1409.52
• IUPAC Name: 1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane
• SMILES: C=CC(=O)OC(=O)C=C.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)C=C
• InChI: InChI=1S/C33H36ClF2N7O2.C31H35ClF2N6O.C6H6O3.2H2S/c1-3-29(44)43-17-16-42(21-24(43)20-37-2)31-25-10-13-41(28-9-5-7-23-6-4-8-26(34)30(23)28)22-27(25)38-32(39-31)45-19-18-40-14-11-33(35,36)12-15-40;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;1-3-5(7)9-6(8)4-2;;/h3-9,24H,1,10-22H2;2-3,6-9,22H,4-5,10-21H2;3-4H,1-2H2;2*1H2/t24-;22-;;;/m00.../s1
• InChIKey: AEYBCBLSQCMFBR-XGABBFLISA-N
• XLogP: 11.82
• TPSA: 161.86 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1411.53
LogP ≤ 5	11.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'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-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane?

The IUPAC name of 1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane (CID 157093538) is 1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane.

What is the SMILES notation for 1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane?

The canonical SMILES for 1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane is C=CC(=O)OC(=O)C=C.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)C=C.

What is the InChIKey of 1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane?

The InChIKey is AEYBCBLSQCMFBR-XGABBFLISA-N. The full InChI is InChI=1S/C33H36ClF2N7O2.C31H35ClF2N6O.C6H6O3.2H2S/c1-3-29(44)43-17-16-42(21-24(43)20-37-2)31-25-10-13-41(28-9-5-7-23-6-4-8-26(34)30(23)28)22-27(25)38-32(39-31)45-19-18-40-14-11-33(35,36)12-15-40;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;1-3-5(7)9-6(8)4-2;;/h3-9,24H,1,10-22H2;2-3,6-9,22H,4-5,10-21H2;3-4H,1-2H2;2*1H2/t24-;22-;;;/m00.../s1.

What are the key properties of 1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane?

1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane has a molecular weight of 1411.53 g/mol, XLogP of 11.82, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(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)piperazin-1-yl]prop-2-en-1-one;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;prop-2-enoyl prop-2-enoate;sulfane is sourced from PubChem (CID 157093538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).