1-[2-[3-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C60H70F2N12O5S — CID 169000333

About 1-[2-[3-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

1-[2-[3-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 169000333) has the molecular formula C60H70F2N12O5S and a molecular weight of 1109.36 g/mol. Its IUPAC name is 1-[2-[3-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

Molecular Properties

• Compound Name: 1-[2-[3-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 169000333
• Molecular Formula: C60H70F2N12O5S
• Molecular Weight: 1109.36 g/mol
• Exact Mass: 1108.53
• IUPAC Name: 1-[2-[3-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(F)(CN6CCN(c7cc(CC(=O)N8CCCC8C(=O)NC(C)c8ccc(-c9scnc9C)cc8)on7)C(C)C6)CC5)nc4c3F)c12
• InChI: InChI=1S/C60H70F2N12O5S/c1-5-39-8-6-9-42-26-45(75)27-47(52(39)42)54-53(61)55-48(30-63-54)57(72-32-43-15-16-44(33-72)66-43)68-59(67-55)78-25-24-70-20-17-60(62,18-21-70)34-71-22-23-73(36(2)31-71)50-28-46(79-69-50)29-51(76)74-19-7-10-49(74)58(77)65-37(3)40-11-13-41(14-12-40)56-38(4)64-35-80-56/h6,8-9,11-14,26-28,30,35-37,43-44,49,66,75H,5,7,10,15-25,29,31-34H2,1-4H3,(H,65,77)
• InChIKey: VRZBHYYROPYLRE-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 181.45 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 16
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.36
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Frequently Asked Questions

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

The IUPAC name of 1-[2-[3-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 169000333) is 1-[2-[3-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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

The canonical SMILES for 1-[2-[3-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(F)(CN6CCN(c7cc(CC(=O)N8CCCC8C(=O)NC(C)c8ccc(-c9scnc9C)cc8)on7)C(C)C6)CC5)nc4c3F)c12.

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

The InChIKey is VRZBHYYROPYLRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H70F2N12O5S/c1-5-39-8-6-9-42-26-45(75)27-47(52(39)42)54-53(61)55-48(30-63-54)57(72-32-43-15-16-44(33-72)66-43)68-59(67-55)78-25-24-70-20-17-60(62,18-21-70)34-71-22-23-73(36(2)31-71)50-28-46(79-69-50)29-51(76)74-19-7-10-49(74)58(77)65-37(3)40-11-13-41(14-12-40)56-38(4)64-35-80-56/h6,8-9,11-14,26-28,30,35-37,43-44,49,66,75H,5,7,10,15-25,29,31-34H2,1-4H3,(H,65,77).

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

1-[2-[3-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1109.36 g/mol, XLogP of 8.42, 16 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[3-[4-[[1-[2-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(8-ethyl-3-hydroxynaphthalen-1-yl)-8-fluoropyrido[4,3-d]pyrimidin-2-yl]oxyethyl]-4-fluoropiperidin-4-yl]methyl]-2-methylpiperazin-1-yl]-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169000333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).