4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

C27H33FN8O3 — CID 177373443

About 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (PubChem CID 177373443) has the molecular formula C27H33FN8O3 and a molecular weight of 536.61 g/mol. Its IUPAC name is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
• PubChem CID: 177373443
• Molecular Formula: C27H33FN8O3
• Molecular Weight: 536.61 g/mol
• Exact Mass: 536.27
• IUPAC Name: 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine
• SMILES: COc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c(OC)nn1
• InChI: InChI=1S/C27H33FN8O3/c1-37-20-11-18(25(38-2)34-33-20)22-21(28)23-19(12-29-22)24(35-13-16-5-6-17(14-35)30-16)32-26(31-23)39-15-27-7-3-9-36(27)10-4-8-27/h11-12,16-17,30H,3-10,13-15H2,1-2H3
• InChIKey: VBIREJGJKXWGFH-UHFFFAOYSA-N
• XLogP: 2.59
• TPSA: 110.65 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.61
LogP ≤ 5	2.59
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?

The IUPAC name of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine (CID 177373443) is 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?

The canonical SMILES for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is COc1cc(-c2ncc3c(N4CC5CCC(C4)N5)nc(OCC45CCCN4CCC5)nc3c2F)c(OC)nn1.

What is the InChIKey of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?

The InChIKey is VBIREJGJKXWGFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33FN8O3/c1-37-20-11-18(25(38-2)34-33-20)22-21(28)23-19(12-29-22)24(35-13-16-5-6-17(14-35)30-16)32-26(31-23)39-15-27-7-3-9-36(27)10-4-8-27/h11-12,16-17,30H,3-10,13-15H2,1-2H3.

What are the key properties of 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine?

4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine has a molecular weight of 536.61 g/mol, XLogP of 2.59, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3,8-diazabicyclo[3.2.1]octan-3-yl)-7-(3,6-dimethoxypyridazin-4-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 177373443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).