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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

C51H65F2N9O4 — CID 169000661

About 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 169000661) has the molecular formula C51H65F2N9O4 and a molecular weight of 906.14 g/mol. Its IUPAC name is 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
• PubChem CID: 169000661
• Molecular Formula: C51H65F2N9O4
• Molecular Weight: 906.14 g/mol
• Exact Mass: 905.51
• IUPAC Name: 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(F)(CC6CCN(c7cc(C(C(=O)N8CCCC8C)C(C)C)on7)CC6)CC5)nc4c3F)c12
• InChI: InChI=1S/C51H65F2N9O4/c1-5-34-9-6-10-35-24-38(63)25-39(44(34)35)46-45(52)47-40(28-54-46)48(61-29-36-11-12-37(30-61)55-36)57-50(56-47)65-23-22-59-20-15-51(53,16-21-59)27-33-13-18-60(19-14-33)42-26-41(66-58-42)43(31(2)3)49(64)62-17-7-8-32(62)4/h6,9-10,24-26,28,31-33,36-37,43,55,63H,5,7-8,11-23,27,29-30H2,1-4H3
• InChIKey: RIYZMLGXKLCZEP-UHFFFAOYSA-N
• XLogP: 8.42
• TPSA: 136.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	906.14
LogP ≤ 5	8.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The IUPAC name of 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (CID 169000661) is 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

What is the SMILES notation for 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The canonical SMILES for 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCCN5CCC(F)(CC6CCN(c7cc(C(C(=O)N8CCCC8C)C(C)C)on7)CC6)CC5)nc4c3F)c12.

What is the InChIKey of 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The InChIKey is RIYZMLGXKLCZEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H65F2N9O4/c1-5-34-9-6-10-35-24-38(63)25-39(44(34)35)46-45(52)47-40(28-54-46)48(61-29-36-11-12-37(30-61)55-36)57-50(56-47)65-23-22-59-20-15-51(53,16-21-59)27-33-13-18-60(19-14-33)42-26-41(66-58-42)43(31(2)3)49(64)62-17-7-8-32(62)4/h6,9-10,24-26,28,31-33,36-37,43,55,63H,5,7-8,11-23,27,29-30H2,1-4H3.

What are the key properties of 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 906.14 g/mol, XLogP of 8.42, 13 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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]piperidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 169000661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).