(E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one

C31H39F5N8O3 — CID 142595669

About (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one

(E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one (PubChem CID 142595669) has the molecular formula C31H39F5N8O3 and a molecular weight of 666.70 g/mol. Its IUPAC name is (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one
• PubChem CID: 142595669
• Molecular Formula: C31H39F5N8O3
• Molecular Weight: 666.70 g/mol
• Exact Mass: 666.31
• IUPAC Name: (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one
• SMILES: [H]/N=C/c1c(N)cc(C)c(C(F)(F)F)c1N1CCc2c(nc(OC[C@@H]3CC(F)(F)CN3C)nc2N2CCN(C(=O)/C=C/COC)CC2)C1
• InChI: InChI=1S/C31H39F5N8O3/c1-19-13-23(38)22(15-37)27(26(19)31(34,35)36)44-7-6-21-24(16-44)39-29(47-17-20-14-30(32,33)18-41(20)2)40-28(21)43-10-8-42(9-11-43)25(45)5-4-12-46-3/h4-5,13,15,20,37H,6-12,14,16-18,38H2,1-3H3/b5-4+,37-15+/t20-/m0/s1
• InChIKey: BDFGPWLTEBAGRQ-ONUKFDQZSA-N
• XLogP: 3.52
• TPSA: 124.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	666.70
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one?

The IUPAC name of (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one (CID 142595669) is (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one?

The canonical SMILES for (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one is [H]/N=C/c1c(N)cc(C)c(C(F)(F)F)c1N1CCc2c(nc(OC[C@@H]3CC(F)(F)CN3C)nc2N2CCN(C(=O)/C=C/COC)CC2)C1.

What is the InChIKey of (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one?

The InChIKey is BDFGPWLTEBAGRQ-ONUKFDQZSA-N. The full InChI is InChI=1S/C31H39F5N8O3/c1-19-13-23(38)22(15-37)27(26(19)31(34,35)36)44-7-6-21-24(16-44)39-29(47-17-20-14-30(32,33)18-41(20)2)40-28(21)43-10-8-42(9-11-43)25(45)5-4-12-46-3/h4-5,13,15,20,37H,6-12,14,16-18,38H2,1-3H3/b5-4+,37-15+/t20-/m0/s1.

What are the key properties of (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one?

(E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one has a molecular weight of 666.70 g/mol, XLogP of 3.52, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[7-[3-amino-2-methanimidoyl-5-methyl-6-(trifluoromethyl)phenyl]-2-[[(2S)-4,4-difluoro-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-methoxybut-2-en-1-one is sourced from PubChem (CID 142595669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).