(E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane

C₉₅H₁₃₂F₈N₂₄O₇S₃ — CID 159615460

About (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane

(E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane (PubChem CID 159615460) has the molecular formula C₉₅H₁₃₂F₈N₂₄O₇S₃ and a molecular weight of 1970.45 g/mol. Its IUPAC name is (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane.

Molecular Properties

• Compound Name: (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane
• PubChem CID: 159615460
• Molecular Formula: C₉₅H₁₃₂F₈N₂₄O₇S₃
• Molecular Weight: 1970.45 g/mol
• Exact Mass: 1968.97
• IUPAC Name: (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane
• SMILES: C.C.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)CC1.COC/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C(F)(F)F)c(C)cc4[nH]ncc24)C3)CC1.Cc1cc2[nH]ncc2c(N2CCc3c(nc(OC[C@@H]4CC(C)(F)CN4C)nc3N3CCN(C(=O)/C=C/CF)CC3)C2)c1C.S.S.S
• InChI: InChI=1S/C32H40F4N8O3.C31H40F2N8O2.C30H38F2N8O2.2CH4.3H2S/c1-20-14-24-23(16-37-40-24)28(27(20)32(34,35)36)44-8-7-22-25(17-44)38-30(47-18-21-15-31(2,33)19-41(21)3)39-29(22)43-11-9-42(10-12-43)26(45)6-5-13-46-4;1-20-14-25-24(16-34-37-25)28(21(20)2)41-9-7-23-26(17-41)35-30(43-18-22-15-31(3,33)19-38(22)4)36-29(23)40-12-10-39(11-13-40)27(42)6-5-8-32;1-18-12-24-23(14-33-36-24)26(19(18)2)40-7-6-22-25(15-40)34-29(42-16-21-13-30(4,32)17-37(21)5)35-27(22)38-8-10-39(11-9-38)28(41)20(3)31;;;;;/h5-6,14,16,21H,7-13,15,17-19H2,1-4H3,(H,37,40);5-6,14,16,22H,7-13,15,17-19H2,1-4H3,(H,34,37);12,14,21H,3,6-11,13,15-17H2,1-2,4-5H3,(H,33,36);2*1H4;3*1H2/b2*6-5+;;;;;;/t21-,31?;22-,31?;21-,30?;;;;;/m000...../s1
• InChIKey: MNFOXJRFZOQYEN-SWXIRQCSSA-N
• XLogP: 12.51
• TPSA: 290.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 25
• Rotatable Bonds: 21
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1970.45
LogP ≤ 5	12.51
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane?

The IUPAC name of (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane (CID 159615460) is (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane.

What is the SMILES notation for (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane?

The canonical SMILES for (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane is C.C.C=C(F)C(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C)c(C)cc4[nH]ncc24)C3)CC1.COC/C=C/C(=O)N1CCN(c2nc(OC[C@@H]3CC(C)(F)CN3C)nc3c2CCN(c2c(C(F)(F)F)c(C)cc4[nH]ncc24)C3)CC1.Cc1cc2[nH]ncc2c(N2CCc3c(nc(OC[C@@H]4CC(C)(F)CN4C)nc3N3CCN(C(=O)/C=C/CF)CC3)C2)c1C.S.S.S.

What is the InChIKey of (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane?

The InChIKey is MNFOXJRFZOQYEN-SWXIRQCSSA-N. The full InChI is InChI=1S/C32H40F4N8O3.C31H40F2N8O2.C30H38F2N8O2.2CH4.3H2S/c1-20-14-24-23(16-37-40-24)28(27(20)32(34,35)36)44-8-7-22-25(17-44)38-30(47-18-21-15-31(2,33)19-41(21)3)39-29(22)43-11-9-42(10-12-43)26(45)6-5-13-46-4;1-20-14-25-24(16-34-37-25)28(21(20)2)41-9-7-23-26(17-41)35-30(43-18-22-15-31(3,33)19-38(22)4)36-29(23)40-12-10-39(11-13-40)27(42)6-5-8-32;1-18-12-24-23(14-33-36-24)26(19(18)2)40-7-6-22-25(15-40)34-29(42-16-21-13-30(4,32)17-37(21)5)35-27(22)38-8-10-39(11-9-38)28(41)20(3)31;;;;;/h5-6,14,16,21H,7-13,15,17-19H2,1-4H3,(H,37,40);5-6,14,16,22H,7-13,15,17-19H2,1-4H3,(H,34,37);12,14,21H,3,6-11,13,15-17H2,1-2,4-5H3,(H,33,36);2*1H4;3*1H2/b2*6-5+;;;;;;/t21-,31?;22-,31?;21-,30?;;;;;/m000...../s1.

What are the key properties of (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane?

(E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane has a molecular weight of 1970.45 g/mol, XLogP of 12.51, 21 rotatable bonds, 3 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-one;1-[4-[7-(5,6-dimethyl-1H-indazol-4-yl)-2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-2-fluoroprop-2-en-1-one;(E)-1-[4-[2-[[(2S)-4-fluoro-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[6-methyl-5-(trifluoromethyl)-1H-indazol-4-yl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one;methane;sulfane is sourced from PubChem (CID 159615460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 159615460 — identifiers, structure, computed properties (public domain)

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