2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

C48H61FN10O4 — CID 168999539

About 2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one

2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (PubChem CID 168999539) has the molecular formula C48H61FN10O4 and a molecular weight of 861.08 g/mol. Its IUPAC name is 2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one.

Molecular Properties

• Compound Name: 2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one
• PubChem CID: 168999539
• Molecular Formula: C48H61FN10O4
• Molecular Weight: 861.08 g/mol
• Exact Mass: 860.49
• IUPAC Name: 2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-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(OCC5CN(CC6CN(c7cc(C(C(=O)N8CCCC8C)C(C)C)on7)C6)CCN5C)nc4c3F)c12
• InChI: InChI=1S/C48H61FN10O4/c1-6-31-10-7-11-32-17-36(60)18-37(42(31)32)44-43(49)45-38(20-50-44)46(58-24-33-12-13-34(25-58)51-33)53-48(52-45)62-27-35-26-56(16-15-55(35)5)21-30-22-57(23-30)40-19-39(63-54-40)41(28(2)3)47(61)59-14-8-9-29(59)4/h7,10-11,17-20,28-30,33-35,41,51,60H,6,8-9,12-16,21-27H2,1-5H3
• InChIKey: KWGWUIOVXCMQOM-UHFFFAOYSA-N
• XLogP: 6.06
• TPSA: 139.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	861.08
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of 2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The IUPAC name of 2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one (CID 168999539) is 2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-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-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The canonical SMILES for 2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-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(OCC5CN(CC6CN(c7cc(C(C(=O)N8CCCC8C)C(C)C)on7)C6)CCN5C)nc4c3F)c12.

What is the InChIKey of 2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

The InChIKey is KWGWUIOVXCMQOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H61FN10O4/c1-6-31-10-7-11-32-17-36(60)18-37(42(31)32)44-43(49)45-38(20-50-44)46(58-24-33-12-13-34(25-58)51-33)53-48(52-45)62-27-35-26-56(16-15-55(35)5)21-30-22-57(23-30)40-19-39(63-54-40)41(28(2)3)47(61)59-14-8-9-29(59)4/h7,10-11,17-20,28-30,33-35,41,51,60H,6,8-9,12-16,21-27H2,1-5H3.

What are the key properties of 2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one?

2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one has a molecular weight of 861.08 g/mol, XLogP of 6.06, 12 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[[3-[[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]oxymethyl]-4-methylpiperazin-1-yl]methyl]azetidin-1-yl]-1,2-oxazol-5-yl]-3-methyl-1-(2-methylpyrrolidin-1-yl)butan-1-one is sourced from PubChem (CID 168999539), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).