(E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one

C34H41F3N6O2 — CID 158563066

About (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one

(E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one (PubChem CID 158563066) has the molecular formula C34H41F3N6O2 and a molecular weight of 622.74 g/mol. Its IUPAC name is (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
• PubChem CID: 158563066
• Molecular Formula: C34H41F3N6O2
• Molecular Weight: 622.74 g/mol
• Exact Mass: 622.32
• IUPAC Name: (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one
• SMILES: CC[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/C(F)(F)F
• InChI: InChI=1S/C34H41F3N6O2/c1-4-25-20-42(18-19-43(25)30(44)13-15-34(35,36)37)32-27-14-17-41(29-12-6-10-24-9-5-8-23(2)31(24)29)21-28(27)38-33(39-32)45-22-26-11-7-16-40(26)3/h5-6,8-10,12-13,15,25-26H,4,7,11,14,16-22H2,1-3H3/b15-13+/t25-,26-/m0/s1
• InChIKey: HRCXWLHLTFNRCO-AWCUSTNKSA-N
• XLogP: 5.52
• TPSA: 65.04 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.74
LogP ≤ 5	5.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?

The IUPAC name of (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one (CID 158563066) is (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one.

What is the SMILES notation for (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?

The canonical SMILES for (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one is CC[C@H]1CN(c2nc(OC[C@@H]3CCCN3C)nc3c2CCN(c2cccc4cccc(C)c24)C3)CCN1C(=O)/C=C/C(F)(F)F.

What is the InChIKey of (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?

The InChIKey is HRCXWLHLTFNRCO-AWCUSTNKSA-N. The full InChI is InChI=1S/C34H41F3N6O2/c1-4-25-20-42(18-19-43(25)30(44)13-15-34(35,36)37)32-27-14-17-41(29-12-6-10-24-9-5-8-23(2)31(24)29)21-28(27)38-33(39-32)45-22-26-11-7-16-40(26)3/h5-6,8-10,12-13,15,25-26H,4,7,11,14,16-22H2,1-3H3/b15-13+/t25-,26-/m0/s1.

What are the key properties of (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one?

(E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one has a molecular weight of 622.74 g/mol, XLogP of 5.52, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S)-2-ethyl-4-[7-(8-methylnaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4,4,4-trifluorobut-2-en-1-one is sourced from PubChem (CID 158563066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).