(E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one

C31H37N5O4 — CID 167112973

About (E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one

(E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (PubChem CID 167112973) has the molecular formula C31H37N5O4 and a molecular weight of 543.67 g/mol. Its IUPAC name is (E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
• PubChem CID: 167112973
• Molecular Formula: C31H37N5O4
• Molecular Weight: 543.67 g/mol
• Exact Mass: 543.28
• IUPAC Name: (E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one
• SMILES: COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CCOCC4)CC3)n1)COC(c1cccc3cccc(C)c13)C2
• InChI: InChI=1S/C31H37N5O4/c1-22-6-3-7-23-8-4-9-24(29(22)23)27-20-26-25(21-40-27)30(33-31(32-26)38-2)36-14-12-35(13-15-36)28(37)10-5-11-34-16-18-39-19-17-34/h3-10,27H,11-21H2,1-2H3/b10-5+
• InChIKey: WFWQEVYOPZRKGL-BJMVGYQFSA-N
• XLogP: 3.30
• TPSA: 80.26 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	543.67
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?

The IUPAC name of (E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one (CID 167112973) is (E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one.

What is the SMILES notation for (E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?

The canonical SMILES for (E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is COc1nc2c(c(N3CCN(C(=O)/C=C/CN4CCOCC4)CC3)n1)COC(c1cccc3cccc(C)c13)C2.

What is the InChIKey of (E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?

The InChIKey is WFWQEVYOPZRKGL-BJMVGYQFSA-N. The full InChI is InChI=1S/C31H37N5O4/c1-22-6-3-7-23-8-4-9-24(29(22)23)27-20-26-25(21-40-27)30(33-31(32-26)38-2)36-14-12-35(13-15-36)28(37)10-5-11-34-16-18-39-19-17-34/h3-10,27H,11-21H2,1-2H3/b10-5+.

What are the key properties of (E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one?

(E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one has a molecular weight of 543.67 g/mol, XLogP of 3.30, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[4-[2-methoxy-7-(8-methylnaphthalen-1-yl)-7,8-dihydro-5H-pyrano[4,3-d]pyrimidin-4-yl]piperazin-1-yl]-4-morpholin-4-ylbut-2-en-1-one is sourced from PubChem (CID 167112973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).