ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline

C30H45N5O5S — CID 142269993

About ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline

ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline (PubChem CID 142269993) has the molecular formula C30H45N5O5S and a molecular weight of 587.79 g/mol. Its IUPAC name is ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline.

Molecular Properties

• Compound Name: ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline
• PubChem CID: 142269993
• Molecular Formula: C30H45N5O5S
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.31
• IUPAC Name: ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline
• SMILES: C/C=C\c1cc(Oc2ncnc3cc(OCCCN4CCN(S(C)(=O)=O)CC4)c(OC)cc23)cnc1C.CC.CC
• InChI: InChI=1S/C26H33N5O5S.2C2H6/c1-5-7-20-14-21(17-27-19(20)2)36-26-22-15-24(34-3)25(16-23(22)28-18-29-26)35-13-6-8-30-9-11-31(12-10-30)37(4,32)33;2*1-2/h5,7,14-18H,6,8-13H2,1-4H3;2*1-2H3/b7-5-
• InChIKey: BOKKEJBBPSKEGO-MWKZNRQPSA-N
• XLogP: 5.57
• TPSA: 106.98 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	5.57
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline?

The IUPAC name of ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline (CID 142269993) is ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline.

What is the SMILES notation for ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline?

The canonical SMILES for ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline is C/C=C\c1cc(Oc2ncnc3cc(OCCCN4CCN(S(C)(=O)=O)CC4)c(OC)cc23)cnc1C.CC.CC.

What is the InChIKey of ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline?

The InChIKey is BOKKEJBBPSKEGO-MWKZNRQPSA-N. The full InChI is InChI=1S/C26H33N5O5S.2C2H6/c1-5-7-20-14-21(17-27-19(20)2)36-26-22-15-24(34-3)25(16-23(22)28-18-29-26)35-13-6-8-30-9-11-31(12-10-30)37(4,32)33;2*1-2/h5,7,14-18H,6,8-13H2,1-4H3;2*1-2H3/b7-5-;;.

What are the key properties of ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline?

ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline has a molecular weight of 587.79 g/mol, XLogP of 5.57, 10 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;6-methoxy-4-[[6-methyl-5-[(Z)-prop-1-enyl]-3-pyridinyl]oxy]-7-[3-(4-methylsulfonylpiperazin-1-yl)propoxy]quinazoline is sourced from PubChem (CID 142269993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).