4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane

C59H72FN9O6S — CID 169000415

About 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane

4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane (PubChem CID 169000415) has the molecular formula C59H72FN9O6S and a molecular weight of 1054.35 g/mol. Its IUPAC name is 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane.

Molecular Properties

• Compound Name: 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane
• PubChem CID: 169000415
• Molecular Formula: C59H72FN9O6S
• Molecular Weight: 1054.35 g/mol
• Exact Mass: 1053.53
• IUPAC Name: 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane
• SMILES: CCC.CCc1cccc2cc(O)cc(-c3ncc4c(N5CCCCCC5)nc(OC)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)Cc2cc(OCC3CCC4CCCN43)no2)cc1
• InChI: InChI=1S/C30H37N5O4S.C26H27FN4O2.C3H8/c1-19(21-7-9-22(10-8-21)29-20(2)31-18-40-29)32-30(37)26-6-4-14-35(26)28(36)16-25-15-27(33-39-25)38-17-24-12-11-23-5-3-13-34(23)24;1-3-16-9-8-10-17-13-18(32)14-19(21(16)17)23-22(27)24-20(15-28-23)25(30-26(29-24)33-2)31-11-6-4-5-7-12-31;1-3-2/h7-10,15,18-19,23-24,26H,3-6,11-14,16-17H2,1-2H3,(H,32,37);8-10,13-15,32H,3-7,11-12H2,1-2H3;3H2,1-2H3
• InChIKey: IWECUXIDQXZZNU-UHFFFAOYSA-N
• XLogP: 11.58
• TPSA: 172.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1054.35
LogP ≤ 5	11.58
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

What is the IUPAC name of 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

The IUPAC name of 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane (CID 169000415) is 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane.

What is the SMILES notation for 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

The canonical SMILES for 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane is CCC.CCc1cccc2cc(O)cc(-c3ncc4c(N5CCCCCC5)nc(OC)nc4c3F)c12.Cc1ncsc1-c1ccc(C(C)NC(=O)C2CCCN2C(=O)Cc2cc(OCC3CCC4CCCN43)no2)cc1.

What is the InChIKey of 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

The InChIKey is IWECUXIDQXZZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N5O4S.C26H27FN4O2.C3H8/c1-19(21-7-9-22(10-8-21)29-20(2)31-18-40-29)32-30(37)26-6-4-14-35(26)28(36)16-25-15-27(33-39-25)38-17-24-12-11-23-5-3-13-34(23)24;1-3-16-9-8-10-17-13-18(32)14-19(21(16)17)23-22(27)24-20(15-28-23)25(30-26(29-24)33-2)31-11-6-4-5-7-12-31;1-3-2/h7-10,15,18-19,23-24,26H,3-6,11-14,16-17H2,1-2H3,(H,32,37);8-10,13-15,32H,3-7,11-12H2,1-2H3;3H2,1-2H3.

What are the key properties of 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane?

4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane has a molecular weight of 1054.35 g/mol, XLogP of 11.58, 13 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-(azepan-1-yl)-8-fluoro-2-methoxypyrido[4,3-d]pyrimidin-7-yl]-5-ethylnaphthalen-2-ol;1-[2-[3-(2,3,5,6,7,8-hexahydro-1H-pyrrolizin-3-ylmethoxy)-1,2-oxazol-5-yl]acetyl]-N-[1-[4-(4-methyl-1,3-thiazol-5-yl)phenyl]ethyl]pyrrolidine-2-carboxamide;propane is sourced from PubChem (CID 169000415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).