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

C34H31F3N6O2 — CID 171099642

About 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-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,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (PubChem CID 171099642) has the molecular formula C34H31F3N6O2 and a molecular weight of 612.66 g/mol. Its IUPAC name is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-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,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol
• PubChem CID: 171099642
• Molecular Formula: C34H31F3N6O2
• Molecular Weight: 612.66 g/mol
• Exact Mass: 612.25
• IUPAC Name: 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-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]5C[C@H](F)CN5C)nc4c3F)c12
• InChI: InChI=1S/C34H31F3N6O2/c1-4-6-27-29-32(30(37)31(39-27)25-13-23(44)11-18-7-10-26(36)24(5-2)28(18)25)40-34(45-17-22-12-19(35)14-42(22)3)41-33(29)43-15-20-8-9-21(16-43)38-20/h2,7,10-11,13,19-22,38,44H,8-9,12,14-17H2,1,3H3/t19-,20-,21+,22-/m0/s1
• InChIKey: SCLSAHNHIXBIRU-KJJMTIBFSA-N
• XLogP: 4.54
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	612.66
LogP ≤ 5	4.54
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,4S)-4-fluoro-1-methylpyrrolidin-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,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol (CID 171099642) is 4-[4-[(1R,5S)-3,8-diazabicyclo[3.2.1]octan-3-yl]-8-fluoro-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-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,4S)-4-fluoro-1-methylpyrrolidin-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,4S)-4-fluoro-1-methylpyrrolidin-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]5C[C@H](F)CN5C)nc4c3F)c12.

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

The InChIKey is SCLSAHNHIXBIRU-KJJMTIBFSA-N. The full InChI is InChI=1S/C34H31F3N6O2/c1-4-6-27-29-32(30(37)31(39-27)25-13-23(44)11-18-7-10-26(36)24(5-2)28(18)25)40-34(45-17-22-12-19(35)14-42(22)3)41-33(29)43-15-20-8-9-21(16-43)38-20/h2,7,10-11,13,19-22,38,44H,8-9,12,14-17H2,1,3H3/t19-,20-,21+,22-/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,4S)-4-fluoro-1-methylpyrrolidin-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,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol has a molecular weight of 612.66 g/mol, XLogP of 4.54, 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]-8-fluoro-2-[[(2S,4S)-4-fluoro-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]-5-ethynyl-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 171099642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).