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

C35H38F2N6O2 — CID 171099562

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

5-ethyl-6-fluoro-4-[8-fluoro-4-[(1R,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171099562) has the molecular formula C35H38F2N6O2 and a molecular weight of 612.73 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-4-[(1R,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[8-fluoro-4-[(1R,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 171099562
• Molecular Formula: C35H38F2N6O2
• Molecular Weight: 612.73 g/mol
• Exact Mass: 612.30
• IUPAC Name: 5-ethyl-6-fluoro-4-[8-fluoro-4-[(1R,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• SMILES: CC#Cc1nc(-c2cc(O)cc3ccc(F)c(CC)c23)c(F)c2nc(OC[C@@H]3CCCN3C)nc(N3C[C@@H]4CC[C@](C)(C3)N4)c12
• InChI: InChI=1S/C35H38F2N6O2/c1-5-8-27-29-32(30(37)31(38-27)25-16-23(44)15-20-10-11-26(36)24(6-2)28(20)25)39-34(45-18-22-9-7-14-42(22)4)40-33(29)43-17-21-12-13-35(3,19-43)41-21/h10-11,15-16,21-22,41,44H,6-7,9,12-14,17-19H2,1-4H3/t21-,22-,35+/m0/s1
• InChIKey: OPSATSLDDFXHQX-GOACPNKLSA-N
• XLogP: 5.57
• TPSA: 86.64 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.73
LogP ≤ 5	5.57
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 5-ethyl-6-fluoro-4-[8-fluoro-4-[(1R,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-4-[(1R,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171099562) is 5-ethyl-6-fluoro-4-[8-fluoro-4-[(1R,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

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

The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-4-[(1R,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is CC#Cc1nc(-c2cc(O)cc3ccc(F)c(CC)c23)c(F)c2nc(OC[C@@H]3CCCN3C)nc(N3C[C@@H]4CC[C@](C)(C3)N4)c12.

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

The InChIKey is OPSATSLDDFXHQX-GOACPNKLSA-N. The full InChI is InChI=1S/C35H38F2N6O2/c1-5-8-27-29-32(30(37)31(38-27)25-16-23(44)15-20-10-11-26(36)24(6-2)28(20)25)39-34(45-18-22-9-7-14-42(22)4)40-33(29)43-17-21-12-13-35(3,19-43)41-21/h10-11,15-16,21-22,41,44H,6-7,9,12-14,17-19H2,1-4H3/t21-,22-,35+/m0/s1.

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

5-ethyl-6-fluoro-4-[8-fluoro-4-[(1R,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 612.73 g/mol, XLogP of 5.57, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-ethyl-6-fluoro-4-[8-fluoro-4-[(1R,5S)-1-methyl-3,8-diazabicyclo[3.2.1]octan-3-yl]-2-[[(2S)-1-methylpyrrolidin-2-yl]methoxy]-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171099562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).