5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine

C31H32F4N8O — CID 176641413

About 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine

5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine (PubChem CID 176641413) has the molecular formula C31H32F4N8O and a molecular weight of 608.64 g/mol. Its IUPAC name is 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine.

Molecular Properties

• Compound Name: 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine
• PubChem CID: 176641413
• Molecular Formula: C31H32F4N8O
• Molecular Weight: 608.64 g/mol
• Exact Mass: 608.26
• IUPAC Name: 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine
• SMILES: Cc1cc(-c2ncc3c(N4CC5(F)CCC(F)(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2cccnc2c1N
• InChI: InChI=1S/C31H32F4N8O/c1-17-10-20(19-4-2-8-37-26(19)23(17)36)24-22(33)25-21(12-38-24)27(42-14-30(34)6-7-31(35,15-42)41-30)40-28(39-25)44-16-29-5-3-9-43(29)13-18(32)11-29/h2,4,8,10,12,18,41H,3,5-7,9,11,13-16,36H2,1H3/t18-,29+,30?,31?/m1/s1
• InChIKey: FHJOGGPVLUYHIO-ZJZCRAOQSA-N
• XLogP: 4.76
• TPSA: 105.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.64
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine?

The IUPAC name of 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine (CID 176641413) is 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine.

What is the SMILES notation for 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine?

The canonical SMILES for 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine is Cc1cc(-c2ncc3c(N4CC5(F)CCC(F)(C4)N5)nc(OC[C@@]45CCCN4C[C@H](F)C5)nc3c2F)c2cccnc2c1N.

What is the InChIKey of 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine?

The InChIKey is FHJOGGPVLUYHIO-ZJZCRAOQSA-N. The full InChI is InChI=1S/C31H32F4N8O/c1-17-10-20(19-4-2-8-37-26(19)23(17)36)24-22(33)25-21(12-38-24)27(42-14-30(34)6-7-31(35,15-42)41-30)40-28(39-25)44-16-29-5-3-9-43(29)13-18(32)11-29/h2,4,8,10,12,18,41H,3,5-7,9,11,13-16,36H2,1H3/t18-,29+,30?,31?/m1/s1.

What are the key properties of 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine?

5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine has a molecular weight of 608.64 g/mol, XLogP of 4.76, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[4-(1,5-difluoro-3,8-diazabicyclo[3.2.1]octan-3-yl)-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]pyrido[4,3-d]pyrimidin-7-yl]-7-methylquinolin-8-amine is sourced from PubChem (CID 176641413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).