(E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one

C33H42F4N8O2 — CID 157254733

About (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one (PubChem CID 157254733) has the molecular formula C33H42F4N8O2 and a molecular weight of 658.75 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one
• PubChem CID: 157254733
• Molecular Formula: C33H42F4N8O2
• Molecular Weight: 658.75 g/mol
• Exact Mass: 658.34
• IUPAC Name: (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one
• SMILES: [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](C)CN3C)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)/C=C/CN(C)C
• InChI: InChI=1S/C33H42F4N8O2/c1-22-16-23(42(5)18-22)21-47-32-39-27-20-43(28-9-6-8-26(34)30(28)33(35,36)37)13-11-25(27)31(40-32)44-14-15-45(24(19-44)17-38-2)29(46)10-7-12-41(3)4/h6-10,22-24H,11-21H2,1,3-5H3/b10-7+/t22-,23+,24+/m1/s1
• InChIKey: KIPZMWIGVPVFQS-PSBXQTMRSA-N
• XLogP: 3.97
• TPSA: 72.64 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	658.75
LogP ≤ 5	3.97
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'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 (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?

The IUPAC name of (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one (CID 157254733) is (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one.

What is the SMILES notation for (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?

The canonical SMILES for (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one is [C-]#[N+]C[C@H]1CN(c2nc(OC[C@@H]3C[C@@H](C)CN3C)nc3c2CCN(c2cccc(F)c2C(F)(F)F)C3)CCN1C(=O)/C=C/CN(C)C.

What is the InChIKey of (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?

The InChIKey is KIPZMWIGVPVFQS-PSBXQTMRSA-N. The full InChI is InChI=1S/C33H42F4N8O2/c1-22-16-23(42(5)18-22)21-47-32-39-27-20-43(28-9-6-8-26(34)30(28)33(35,36)37)13-11-25(27)31(40-32)44-14-15-45(24(19-44)17-38-2)29(46)10-7-12-41(3)4/h6-10,22-24H,11-21H2,1,3-5H3/b10-7+/t22-,23+,24+/m1/s1.

What are the key properties of (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one?

(E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one has a molecular weight of 658.75 g/mol, XLogP of 3.97, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-4-(dimethylamino)-1-[(2R)-4-[2-[[(2S,4R)-1,4-dimethylpyrrolidin-2-yl]methoxy]-7-[3-fluoro-2-(trifluoromethyl)phenyl]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]-2-(isocyanomethyl)piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 157254733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).