2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane

C67H85F6N17O5SSi — CID 157442226

About 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane

2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane (PubChem CID 157442226) has the molecular formula C67H85F6N17O5SSi and a molecular weight of 1382.67 g/mol. Its IUPAC name is 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane.

Molecular Properties

• Compound Name: 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane
• PubChem CID: 157442226
• Molecular Formula: C67H85F6N17O5SSi
• Molecular Weight: 1382.67 g/mol
• Exact Mass: 1381.63
• IUPAC Name: 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane
• SMILES: C=CC(=O)C1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(F)(F)F)ccc4c2cnn4COCC[Si](C)(C)C)C3)CC1CC#N.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(F)(F)F)ccc4[nH]ncc24)C3)CC1CC#N.S
• InChI: InChI=1S/C37H49F3N8O3Si.C30H34F3N9O2.H2S/c1-6-33(49)27-12-17-47(21-25(27)11-14-41)35-28-13-16-46(22-31(28)43-36(44-35)51-23-26-8-7-15-45(26)2)34-29-20-42-48(24-50-18-19-52(3,4)5)32(29)10-9-30(34)37(38,39)40;1-3-26(43)42-14-13-41(16-19(42)8-10-34)28-21-9-12-40(27-22-15-35-38-24(22)7-6-23(27)30(31,32)33)17-25(21)36-29(37-28)44-18-20-5-4-11-39(20)2;/h6,9-10,20,25-27H,1,7-8,11-13,15-19,21-24H2,2-5H3;3,6-7,15,19-20H,1,4-5,8-9,11-14,16-18H2,2H3,(H,35,38);1H2/t25?,26-,27?;19?,20-;/m00./s1
• InChIKey: BRUOOBYGVAKVGJ-BCNKXTRNSA-N
• XLogP: 9.94
• TPSA: 230.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 20
• Rotatable Bonds: 20
• Heavy Atoms: 97
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1382.67
LogP ≤ 5	9.94
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane?

The IUPAC name of 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane (CID 157442226) is 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane.

What is the SMILES notation for 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane?

The canonical SMILES for 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane is C=CC(=O)C1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(F)(F)F)ccc4c2cnn4COCC[Si](C)(C)C)C3)CC1CC#N.C=CC(=O)N1CCN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2c(C(F)(F)F)ccc4[nH]ncc24)C3)CC1CC#N.S.

What is the InChIKey of 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane?

The InChIKey is BRUOOBYGVAKVGJ-BCNKXTRNSA-N. The full InChI is InChI=1S/C37H49F3N8O3Si.C30H34F3N9O2.H2S/c1-6-33(49)27-12-17-47(21-25(27)11-14-41)35-28-13-16-46(22-31(28)43-36(44-35)51-23-26-8-7-15-45(26)2)34-29-20-42-48(24-50-18-19-52(3,4)5)32(29)10-9-30(34)37(38,39)40;1-3-26(43)42-14-13-41(16-19(42)8-10-34)28-21-9-12-40(27-22-15-35-38-24(22)7-6-23(27)30(31,32)33)17-25(21)36-29(37-28)44-18-20-5-4-11-39(20)2;/h6,9-10,20,25-27H,1,7-8,11-13,15-19,21-24H2,2-5H3;3,6-7,15,19-20H,1,4-5,8-9,11-14,16-18H2,2H3,(H,35,38);1H2/t25?,26-,27?;19?,20-;/m00./s1.

What are the key properties of 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane?

2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane has a molecular weight of 1382.67 g/mol, XLogP of 9.94, 20 rotatable bonds, 1 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-1-prop-2-enoylpiperazin-2-yl]acetonitrile;2-[1-[2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-7-[5-(trifluoromethyl)-1-(2-trimethylsilylethoxymethyl)indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-4-prop-2-enoylpiperidin-3-yl]acetonitrile;sulfane is sourced from PubChem (CID 157442226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).