4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

C63H75FN12O7S — CID 169000140

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 169000140) has the molecular formula C63H75FN12O7S and a molecular weight of 1163.43 g/mol. Its IUPAC name is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

• Compound Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• PubChem CID: 169000140
• Molecular Formula: C63H75FN12O7S
• Molecular Weight: 1163.43 g/mol
• Exact Mass: 1162.56
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate
• SMILES: CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CC4(CN(C(=O)OCC5CCCN5C)C4)C3)no2)C(C)C)cc1
• InChI: InChI=1S/C37H49N7O5S.C26H26FN5O2/c1-23(2)32(30-16-31(40-49-30)42-18-37(19-42)20-43(21-37)36(47)48-17-28-8-6-14-41(28)5)35(46)44-15-7-9-29(44)34(45)39-24(3)26-10-12-27(13-11-26)33-25(4)38-22-50-33;1-3-14-5-4-6-15-9-18(33)10-19(21(14)15)23-22(27)24-20(11-28-23)25(31-26(30-24)34-2)32-12-16-7-8-17(13-32)29-16/h10-13,16,22-24,28-29,32H,6-9,14-15,17-21H2,1-5H3,(H,39,45);4-6,9-11,16-17,29,33H,3,7-8,12-13H2,1-2H3
• InChIKey: TVXIQYLZQCUVRP-UHFFFAOYSA-N
• XLogP: 9.27
• TPSA: 207.75 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 84
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1163.43
LogP ≤ 5	9.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	17

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The IUPAC name of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 169000140) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate.

What is the SMILES notation for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The canonical SMILES for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is CCc1cccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(N3CC4(CN(C(=O)OCC5CCCN5C)C4)C3)no2)C(C)C)cc1.

What is the InChIKey of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

The InChIKey is TVXIQYLZQCUVRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H49N7O5S.C26H26FN5O2/c1-23(2)32(30-16-31(40-49-30)42-18-37(19-42)20-43(21-37)36(47)48-17-28-8-6-14-41(28)5)35(46)44-15-7-9-29(44)34(45)39-24(3)26-10-12-27(13-11-26)33-25(4)38-22-50-33;1-3-14-5-4-6-15-9-18(33)10-19(21(14)15)23-22(27)24-20(11-28-23)25(31-26(30-24)34-2)32-12-16-7-8-17(13-32)29-16/h10-13,16,22-24,28-29,32H,6-9,14-15,17-21H2,1-5H3,(H,39,45);4-6,9-11,16-17,29,33H,3,7-8,12-13H2,1-2H3.

What are the key properties of 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 1163.43 g/mol, XLogP of 9.27, 14 rotatable bonds, 3 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;(1-methylpyrrolidin-2-yl)methyl 6-[5-[3-methyl-1-[2-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethylcarbamoyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]-1,2-oxazol-3-yl]-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 169000140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).