4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

C36H36F2N6O2 — CID 171099530

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171099530) has the molecular formula C36H36F2N6O2 and a molecular weight of 622.72 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171099530
• Molecular Formula: C36H36F2N6O2
• Molecular Weight: 622.72 g/mol
• Exact Mass: 622.29
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• SMILES: C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#CC)c4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5C(C)C)nc4c3F)c12
• InChI: InChI=1S/C36H36F2N6O2/c1-5-8-29-31-34(32(38)33(40-29)27-16-25(45)15-21-10-13-28(37)26(6-2)30(21)27)41-36(46-19-24-9-7-14-44(24)20(3)4)42-35(31)43-17-22-11-12-23(18-43)39-22/h2,10,13,15-16,20,22-24,39,45H,7,9,11-12,14,17-19H2,1,3-4H3/t22-,23+,24-/m0/s1
• InChIKey: DRYGSQNMKJQYPQ-VXNXHJTFSA-N
• XLogP: 5.37
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.72
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The IUPAC name of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171099530) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The canonical SMILES for 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is C#Cc1c(F)ccc2cc(O)cc(-c3nc(C#CC)c4c(N5C[C@H]6CC[C@@H](C5)N6)nc(OC[C@@H]5CCCN5C(C)C)nc4c3F)c12.

What is the InChIKey of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

The InChIKey is DRYGSQNMKJQYPQ-VXNXHJTFSA-N. The full InChI is InChI=1S/C36H36F2N6O2/c1-5-8-29-31-34(32(38)33(40-29)27-16-25(45)15-21-10-13-28(37)26(6-2)30(21)27)41-36(46-19-24-9-7-14-44(24)20(3)4)42-35(31)43-17-22-11-12-23(18-43)39-22/h2,10,13,15-16,20,22-24,39,45H,7,9,11-12,14,17-19H2,1,3-4H3/t22-,23+,24-/m0/s1.

What are the key properties of 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol?

4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 622.72 g/mol, XLogP of 5.37, 6 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]-8-fluoro-2-[[(2S)-1-propan-2-ylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171099530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).