[(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane

C70H93FN12O8S — CID 169000599

About [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane

[(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane (PubChem CID 169000599) has the molecular formula C70H93FN12O8S and a molecular weight of 1281.65 g/mol. Its IUPAC name is [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane.

Molecular Properties

• Compound Name: [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane
• PubChem CID: 169000599
• Molecular Formula: C70H93FN12O8S
• Molecular Weight: 1281.65 g/mol
• Exact Mass: 1280.69
• IUPAC Name: [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane
• SMILES: CC.CC.CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC[C@@](C)(CCC5CCCN5)COC(=O)N5CCN(c6cc(C(C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)C)on6)CC5)nc4c3F)c12
• InChI: InChI=1S/C66H81FN12O8S.2C2H6/c1-7-41-10-8-11-44-28-48(80)29-50(56(41)44)58-57(67)59-51(32-69-58)61(78-33-46-17-18-47(34-78)72-46)74-64(73-59)85-27-21-66(6,20-19-45-12-9-22-68-45)36-86-65(84)77-25-23-76(24-26-77)54-31-53(87-75-54)55(38(2)3)63(83)79-35-49(81)30-52(79)62(82)71-39(4)42-13-15-43(16-14-42)60-40(5)70-37-88-60;2*1-2/h8,10-11,13-16,28-29,31-32,37-39,45-47,49,52,55,68,72,80-81H,7,9,12,17-27,30,33-36H2,1-6H3,(H,71,82);2*1-2H3/t39-,45?,46?,47?,49+,52-,55?,66+;;/m0../s1
• InChIKey: NJGXQKNWDFGPQH-CSXQXEOFSA-N
• XLogP: 11.51
• TPSA: 236.77 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 18
• Rotatable Bonds: 20
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1281.65
LogP ≤ 5	11.51
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane?

The IUPAC name of [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane (CID 169000599) is [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane.

What is the SMILES notation for [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane?

The canonical SMILES for [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane is CC.CC.CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OCC[C@@](C)(CCC5CCCN5)COC(=O)N5CCN(c6cc(C(C(=O)N7C[C@H](O)C[C@H]7C(=O)N[C@@H](C)c7ccc(-c8scnc8C)cc7)C(C)C)on6)CC5)nc4c3F)c12.

What is the InChIKey of [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane?

The InChIKey is NJGXQKNWDFGPQH-CSXQXEOFSA-N. The full InChI is InChI=1S/C66H81FN12O8S.2C2H6/c1-7-41-10-8-11-44-28-48(80)29-50(56(41)44)58-57(67)59-51(32-69-58)61(78-33-46-17-18-47(34-78)72-46)74-64(73-59)85-27-21-66(6,20-19-45-12-9-22-68-45)36-86-65(84)77-25-23-76(24-26-77)54-31-53(87-75-54)55(38(2)3)63(83)79-35-49(81)30-52(79)62(82)71-39(4)42-13-15-43(16-14-42)60-40(5)70-37-88-60;2*1-2/h8,10-11,13-16,28-29,31-32,37-39,45-47,49,52,55,68,72,80-81H,7,9,12,17-27,30,33-36H2,1-6H3,(H,71,82);2*1-2H3/t39-,45?,46?,47?,49+,52-,55?,66+;;/m0../s1.

What are the key properties of [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane?

[(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane has a molecular weight of 1281.65 g/mol, XLogP of 11.51, 20 rotatable bonds, 5 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R)-2-[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]-2-methyl-4-pyrrolidin-2-ylbutyl] 4-[5-[1-[(2S,4R)-4-hydroxy-2-[[(1S)-1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]carbamoyl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]-1,2-oxazol-3-yl]piperazine-1-carboxylate;ethane is sourced from PubChem (CID 169000599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).