4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one

C32H34F2N6O3 — CID 166533152

About 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one

4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one (PubChem CID 166533152) has the molecular formula C32H34F2N6O3 and a molecular weight of 588.66 g/mol. Its IUPAC name is 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one.

Molecular Properties

• Compound Name: 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one
• PubChem CID: 166533152
• Molecular Formula: C32H34F2N6O3
• Molecular Weight: 588.66 g/mol
• Exact Mass: 588.27
• IUPAC Name: 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one
• SMILES: Cn1c(-c2cc(O)cc3ccccc23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4)c2c1=O
• InChI: InChI=1S/C32H34F2N6O3/c1-38-28(24-12-22(41)11-18-5-2-3-6-23(18)24)26(34)27-25(30(38)42)29(39-15-20-7-8-21(16-39)35-20)37-31(36-27)43-17-32-9-4-10-40(32)14-19(33)13-32/h2-3,5-6,11-12,19-21,35,41H,4,7-10,13-17H2,1H3/t19-,20?,21?,32+/m1/s1
• InChIKey: XHHURKHNCGAAQW-CYCBOSICSA-N
• XLogP: 3.89
• TPSA: 95.75 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	588.66
LogP ≤ 5	3.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one?

The IUPAC name of 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one (CID 166533152) is 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one.

What is the SMILES notation for 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one?

The canonical SMILES for 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one is Cn1c(-c2cc(O)cc3ccccc23)c(F)c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CC4CCC(C3)N4)c2c1=O.

What is the InChIKey of 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one?

The InChIKey is XHHURKHNCGAAQW-CYCBOSICSA-N. The full InChI is InChI=1S/C32H34F2N6O3/c1-38-28(24-12-22(41)11-18-5-2-3-6-23(18)24)26(34)27-25(30(38)42)29(39-15-20-7-8-21(16-39)35-20)37-31(36-27)43-17-32-9-4-10-40(32)14-19(33)13-32/h2-3,5-6,11-12,19-21,35,41H,4,7-10,13-17H2,1H3/t19-,20?,21?,32+/m1/s1.

What are the key properties of 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one?

4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one has a molecular weight of 588.66 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(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]-7-(3-hydroxynaphthalen-1-yl)-6-methylpyrido[4,3-d]pyrimidin-5-one is sourced from PubChem (CID 166533152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).