4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

C59H64F2N10O6S — CID 169000652

About 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (PubChem CID 169000652) has the molecular formula C59H64F2N10O6S and a molecular weight of 1079.29 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-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• PubChem CID: 169000652
• Molecular Formula: C59H64F2N10O6S
• Molecular Weight: 1079.29 g/mol
• Exact Mass: 1078.47
• IUPAC Name: 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(OCC3CCC4CCCN43)no2)C(C)C)cc1
• InChI: InChI=1S/C33H43N5O4S.C26H21F2N5O2/c1-20(2)30(28-17-29(36-42-28)41-18-26-14-13-25-7-5-15-37(25)26)33(40)38-16-6-8-27(38)32(39)35-21(3)23-9-11-24(12-10-23)31-22(4)34-19-43-31;1-3-17-20(27)7-4-13-8-16(34)9-18(21(13)17)23-22(28)24-19(10-29-23)25(32-26(31-24)35-2)33-11-14-5-6-15(12-33)30-14/h9-12,17,19-21,25-27,30H,5-8,13-16,18H2,1-4H3,(H,35,39);1,4,7-10,14-15,30,34H,5-6,11-12H2,2H3
• InChIKey: LGKVPYAUMFEHAC-UHFFFAOYSA-N
• XLogP: 9.48
• TPSA: 184.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1079.29
LogP ≤ 5	9.48
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

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-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide (CID 169000652) is 4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide.

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-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

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-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is C#Cc1c(F)ccc2cc(O)cc(-c3ncc4c(N5CC6CCC(C5)N6)nc(OC)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)C(c2cc(OCC3CCC4CCCN43)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-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

The InChIKey is LGKVPYAUMFEHAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H43N5O4S.C26H21F2N5O2/c1-20(2)30(28-17-29(36-42-28)41-18-26-14-13-25-7-5-15-37(25)26)33(40)38-16-6-8-27(38)32(39)35-21(3)23-9-11-24(12-10-23)31-22(4)34-19-43-31;1-3-17-20(27)7-4-13-8-16(34)9-18(21(13)17)23-22(28)24-19(10-29-23)25(32-26(31-24)35-2)33-11-14-5-6-15(12-33)30-14/h9-12,17,19-21,25-27,30H,5-8,13-16,18H2,1-4H3,(H,35,39);1,4,7-10,14-15,30,34H,5-6,11-12H2,2H3.

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-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide?

4-[4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide has a molecular weight of 1079.29 g/mol, XLogP of 9.48, 13 rotatable bonds, 3 hydrogen bond donors, and 15 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-ethynyl-6-fluoronaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]-3-methylbutanoyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide is sourced from PubChem (CID 169000652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).