4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

C₃₁H₃₁F₃N₆O₂ — CID 172690036

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (PubChem CID 172690036) has the molecular formula C₃₁H₃₁F₃N₆O₂ and a molecular weight of 578.64 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
• PubChem CID: 172690036
• Molecular Formula: C₃₁H₃₁F₃N₆O₂
• Molecular Weight: 578.64 g/mol
• Exact Mass: 578.26
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol
• SMILES: [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(F)c34)c(F)c2n1)C12CCCN1CCC2
• InChI: InChI=1S/C31H31F3N6O2/c32-23-6-3-17-11-20(41)12-21(24(17)25(23)33)27-26(34)28-22(13-35-27)29(39-14-18-4-5-19(15-39)36-18)38-30(37-28)42-16-31-7-1-9-40(31)10-2-8-31/h3,6,11-13,18-19,36,41H,1-2,4-5,7-10,14-16H2/t18-,19+/i16D2
• InChIKey: BODQOJGSEDNDEK-PCTFVDQUSA-N
• XLogP: 4.92
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	578.64
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol (CID 172690036) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is [2H]C([2H])(Oc1nc(N2C[C@H]3CC[C@@H](C2)N3)c2cnc(-c3cc(O)cc4ccc(F)c(F)c34)c(F)c2n1)C12CCCN1CCC2.

What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

The InChIKey is BODQOJGSEDNDEK-PCTFVDQUSA-N. The full InChI is InChI=1S/C31H31F3N6O2/c32-23-6-3-17-11-20(41)12-21(24(17)25(23)33)27-26(34)28-22(13-35-27)29(39-14-18-4-5-19(15-39)36-18)38-30(37-28)42-16-31-7-1-9-40(31)10-2-8-31/h3,6,11-13,18-19,36,41H,1-2,4-5,7-10,14-16H2/t18-,19+/i16D2.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol?

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol has a molecular weight of 578.64 g/mol, XLogP of 4.92, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[dideuterio(1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-8-fluoropyrido[4,3-d]pyrimidin-7-yl]-5,6-difluoronaphthalen-2-ol is sourced from PubChem (CID 172690036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 172690036 — identifiers, structure, computed properties (public domain)

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