1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane

C61H69F2N11O4S — CID 176688988

About 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane

1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane (PubChem CID 176688988) has the molecular formula C61H69F2N11O4S and a molecular weight of 1090.36 g/mol. Its IUPAC name is 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane.

Molecular Properties

• Compound Name: 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane
• PubChem CID: 176688988
• Molecular Formula: C61H69F2N11O4S
• Molecular Weight: 1090.36 g/mol
• Exact Mass: 1089.52
• IUPAC Name: 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane
• SMILES: C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(CC6CN(c7cc(CC(=O)N8CCCC8C(=O)NC(C)c8ccc(-c9scnc9C)cc8)on7)C6)CC5)nc4c3F)c12.CCC
• InChI: InChI=1S/C58H61F2N11O4S.C3H8/c1-4-44-47(59)17-14-39-7-5-8-45(51(39)44)53-52(60)54-46(28-61-53)56(70-31-41-15-16-42(32-70)64-41)66-58(65-54)74-24-23-68-21-18-36(19-22-68)25-37-29-69(30-37)49-26-43(75-67-49)27-50(72)71-20-6-9-48(71)57(73)63-34(2)38-10-12-40(13-11-38)55-35(3)62-33-76-55;1-3-2/h1,5,7-8,10-14,17,26,28,33-34,36-37,41-42,48,64H,6,9,15-16,18-25,27,29-32H2,2-3H3,(H,63,73);3H2,1-2H3
• InChIKey: OTHZXCDOTSNAML-UHFFFAOYSA-N
• XLogP: 9.91
• TPSA: 157.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 15
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.36
LogP ≤ 5	9.91
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

The IUPAC name of 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane (CID 176688988) is 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane.

What is the SMILES notation for 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

The canonical SMILES for 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane is C#Cc1c(F)ccc2cccc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(CC6CN(c7cc(CC(=O)N8CCCC8C(=O)NC(C)c8ccc(-c9scnc9C)cc8)on7)C6)CC5)nc4c3F)c12.CCC.

What is the InChIKey of 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

The InChIKey is OTHZXCDOTSNAML-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H61F2N11O4S.C3H8/c1-4-44-47(59)17-14-39-7-5-8-45(51(39)44)53-52(60)54-46(28-61-53)56(70-31-41-15-16-42(32-70)64-41)66-58(65-54)74-24-23-68-21-18-36(19-22-68)25-37-29-69(30-37)49-26-43(75-67-49)27-50(72)71-20-6-9-48(71)57(73)63-34(2)38-10-12-40(13-11-38)55-35(3)62-33-76-55;1-3-2/h1,5,7-8,10-14,17,26,28,33-34,36-37,41-42,48,64H,6,9,15-16,18-25,27,29-32H2,2-3H3,(H,63,73);3H2,1-2H3.

What are the key properties of 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane has a molecular weight of 1090.36 g/mol, XLogP of 9.91, 15 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[3-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethynyl-7-fluoronaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]piperidin-4-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 176688988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).