ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

C33H45F2N7O2 — CID 176714352

About ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine

ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (PubChem CID 176714352) has the molecular formula C33H45F2N7O2 and a molecular weight of 609.77 g/mol. Its IUPAC name is ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

Molecular Properties

• Compound Name: ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• PubChem CID: 176714352
• Molecular Formula: C33H45F2N7O2
• Molecular Weight: 609.77 g/mol
• Exact Mass: 609.36
• IUPAC Name: ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine
• SMILES: C#Cc1c(F)ccc2cc(O)cc(CNc3nc(OC)nc(N4CC(C)NC(CC)C4)n3)c12.CC.FC1CC2CCCN2C1
• InChI: InChI=1S/C24H27FN6O2.C7H12FN.C2H6/c1-5-17-13-31(12-14(3)27-17)23-28-22(29-24(30-23)33-4)26-11-16-10-18(32)9-15-7-8-20(25)19(6-2)21(15)16;8-6-4-7-2-1-3-9(7)5-6;1-2/h2,7-10,14,17,27,32H,5,11-13H2,1,3-4H3,(H,26,28,29,30);6-7H,1-5H2;1-2H3
• InChIKey: MXQGLIBRFBIXHX-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 98.67 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.77
LogP ≤ 5	5.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The IUPAC name of ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine (CID 176714352) is ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine.

What is the SMILES notation for ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The canonical SMILES for ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is C#Cc1c(F)ccc2cc(O)cc(CNc3nc(OC)nc(N4CC(C)NC(CC)C4)n3)c12.CC.FC1CC2CCCN2C1.

What is the InChIKey of ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

The InChIKey is MXQGLIBRFBIXHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FN6O2.C7H12FN.C2H6/c1-5-17-13-31(12-14(3)27-17)23-28-22(29-24(30-23)33-4)26-11-16-10-18(32)9-15-7-8-20(25)19(6-2)21(15)16;8-6-4-7-2-1-3-9(7)5-6;1-2/h2,7-10,14,17,27,32H,5,11-13H2,1,3-4H3,(H,26,28,29,30);6-7H,1-5H2;1-2H3.

What are the key properties of ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine?

ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine has a molecular weight of 609.77 g/mol, XLogP of 5.27, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethane;4-[[[4-(3-ethyl-5-methylpiperazin-1-yl)-6-methoxy-1,3,5-triazin-2-yl]amino]methyl]-5-ethynyl-6-fluoronaphthalen-2-ol;2-fluoro-2,3,5,6,7,8-hexahydro-1H-pyrrolizine is sourced from PubChem (CID 176714352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).