4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine

C32H38FN5O — CID 167609826

About 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine

4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine (PubChem CID 167609826) has the molecular formula C32H38FN5O and a molecular weight of 527.69 g/mol. Its IUPAC name is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine
• PubChem CID: 167609826
• Molecular Formula: C32H38FN5O
• Molecular Weight: 527.69 g/mol
• Exact Mass: 527.31
• IUPAC Name: 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine
• SMILES: C[C@@H]1C[C@@H]1c1ccccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F
• InChI: InChI=1S/C32H38FN5O/c1-20-14-25(20)23-6-2-3-7-24(23)28-27(33)29-26(16-34-28)30(37-17-21-8-9-22(15-21)18-37)36-31(35-29)39-19-32-10-4-12-38(32)13-5-11-32/h2-3,6-7,16,20-22,25H,4-5,8-15,17-19H2,1H3/t20-,21?,22?,25+/m1/s1
• InChIKey: RERFWPOXMFSLOU-RYTZBHFQSA-N
• XLogP: 6.20
• TPSA: 54.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.69
LogP ≤ 5	6.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine (CID 167609826) is 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine.

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

The canonical SMILES for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine is C[C@@H]1C[C@@H]1c1ccccc1-c1ncc2c(N3CC4CCC(C4)C3)nc(OCC34CCCN3CCC4)nc2c1F.

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

The InChIKey is RERFWPOXMFSLOU-RYTZBHFQSA-N. The full InChI is InChI=1S/C32H38FN5O/c1-20-14-25(20)23-6-2-3-7-24(23)28-27(33)29-26(16-34-28)30(37-17-21-8-9-22(15-21)18-37)36-31(35-29)39-19-32-10-4-12-38(32)13-5-11-32/h2-3,6-7,16,20-22,25H,4-5,8-15,17-19H2,1H3/t20-,21?,22?,25+/m1/s1.

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

4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine has a molecular weight of 527.69 g/mol, XLogP of 6.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-azabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-(1,2,3,5,6,7-hexahydropyrrolizin-8-ylmethoxy)-7-[2-[(1S,2R)-2-methylcyclopropyl]phenyl]pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 167609826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).