N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide

C52H68FN9O5 — CID 170050160

About N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide

N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide (PubChem CID 170050160) has the molecular formula C52H68FN9O5 and a molecular weight of 918.17 g/mol. Its IUPAC name is N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide.

Molecular Properties

• Compound Name: N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide
• PubChem CID: 170050160
• Molecular Formula: C52H68FN9O5
• Molecular Weight: 918.17 g/mol
• Exact Mass: 917.53
• IUPAC Name: N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide
• SMILES: CCc1cccc2cccc(-c3ncc4c(N5CCCCCC5)nc(OCC56CCCN5C(COCCN(CCNC=O)c5cc(C(C(=O)N7CCCC7C)C(C)C)on5)CC6)nc4c3F)c12
• InChI: InChI=1S/C52H68FN9O5/c1-5-37-15-10-16-38-17-11-18-40(45(37)38)47-46(53)48-41(31-55-47)49(60-23-8-6-7-9-24-60)57-51(56-48)66-33-52-20-13-26-62(52)39(19-21-52)32-65-29-28-59(27-22-54-34-63)43-30-42(67-58-43)44(35(2)3)50(64)61-25-12-14-36(61)4/h10-11,15-18,30-31,34-36,39,44H,5-9,12-14,19-29,32-33H2,1-4H3,(H,54,63)
• InChIKey: WXHPULNYLXQOHO-UHFFFAOYSA-N
• XLogP: 8.31
• TPSA: 142.29 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 19
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	918.17
LogP ≤ 5	8.31
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide?

The IUPAC name of N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide (CID 170050160) is N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide.

What is the SMILES notation for N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide?

The canonical SMILES for N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide is CCc1cccc2cccc(-c3ncc4c(N5CCCCCC5)nc(OCC56CCCN5C(COCCN(CCNC=O)c5cc(C(C(=O)N7CCCC7C)C(C)C)on5)CC6)nc4c3F)c12.

What is the InChIKey of N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide?

The InChIKey is WXHPULNYLXQOHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H68FN9O5/c1-5-37-15-10-16-38-17-11-18-40(45(37)38)47-46(53)48-41(31-55-47)49(60-23-8-6-7-9-24-60)57-51(56-48)66-33-52-20-13-26-62(52)39(19-21-52)32-65-29-28-59(27-22-54-34-63)43-30-42(67-58-43)44(35(2)3)50(64)61-25-12-14-36(61)4/h10-11,15-18,30-31,34-36,39,44H,5-9,12-14,19-29,32-33H2,1-4H3,(H,54,63).

What are the key properties of N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide?

N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide has a molecular weight of 918.17 g/mol, XLogP of 8.31, 19 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[2-[[8-[[4-(azepan-1-yl)-7-(8-ethylnaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxymethyl]-1,2,3,5,6,7-hexahydropyrrolizin-3-yl]methoxy]ethyl-[5-[3-methyl-1-(2-methylpyrrolidin-1-yl)-1-oxobutan-2-yl]-1,2-oxazol-3-yl]amino]ethyl]formamide is sourced from PubChem (CID 170050160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).