(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-ol

C31H38ClFN6O2 — CID 146531109

About (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-ol

(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-ol (PubChem CID 146531109) has the molecular formula C31H38ClFN6O2 and a molecular weight of 581.14 g/mol. Its IUPAC name is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-ol.

Molecular Properties

• Compound Name: (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-ol
• PubChem CID: 146531109
• Molecular Formula: C31H38ClFN6O2
• Molecular Weight: 581.14 g/mol
• Exact Mass: 580.27
• IUPAC Name: (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-ol
• SMILES: CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(O)/C=C/CF)CC3)n1)CCN(c1cccc3cccc(Cl)c13)C2
• InChI: InChI=1S/C31H38ClFN6O2/c1-36-14-5-8-23(36)21-41-31-34-26-20-39(27-10-3-7-22-6-2-9-25(32)29(22)27)15-12-24(26)30(35-31)38-18-16-37(17-19-38)28(40)11-4-13-33/h2-4,6-7,9-11,23,28,40H,5,8,12-21H2,1H3/b11-4+/t23-,28?/m0/s1
• InChIKey: BYLCRUFDBHEVPS-FQRKQMEISA-N
• XLogP: 4.28
• TPSA: 68.20 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	581.14
LogP ≤ 5	4.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-ol (CID 146531109) is (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-ol.

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

The canonical SMILES for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-ol is CN1CCC[C@H]1COc1nc2c(c(N3CCN(C(O)/C=C/CF)CC3)n1)CCN(c1cccc3cccc(Cl)c13)C2.

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

The InChIKey is BYLCRUFDBHEVPS-FQRKQMEISA-N. The full InChI is InChI=1S/C31H38ClFN6O2/c1-36-14-5-8-23(36)21-41-31-34-26-20-39(27-10-3-7-22-6-2-9-25(32)29(22)27)15-12-24(26)30(35-31)38-18-16-37(17-19-38)28(40)11-4-13-33/h2-4,6-7,9-11,23,28,40H,5,8,12-21H2,1H3/b11-4+/t23-,28?/m0/s1.

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

(E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-ol has a molecular weight of 581.14 g/mol, XLogP of 4.28, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[7-(8-chloronaphthalen-1-yl)-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-4-yl]piperazin-1-yl]-4-fluorobut-2-en-1-ol is sourced from PubChem (CID 146531109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).