5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

C34H35F3N6O2 — CID 171099553

About 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (PubChem CID 171099553) has the molecular formula C34H35F3N6O2 and a molecular weight of 616.69 g/mol. Its IUPAC name is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol
• PubChem CID: 171099553
• Molecular Formula: C34H35F3N6O2
• Molecular Weight: 616.69 g/mol
• Exact Mass: 616.28
• IUPAC Name: 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-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@@]34CCCN3C[C@H](F)C4)nc(N3CCNCC3)c12
• InChI: InChI=1S/C34H35F3N6O2/c1-3-6-26-28-31(29(37)30(39-26)24-16-22(44)15-20-7-8-25(36)23(4-2)27(20)24)40-33(41-32(28)42-13-10-38-11-14-42)45-19-34-9-5-12-43(34)18-21(35)17-34/h7-8,15-16,21,38,44H,4-5,9-14,17-19H2,1-2H3/t21-,34+/m1/s1
• InChIKey: ANJFDNQIIHTAAI-IFXFPORBSA-N
• XLogP: 5.13
• 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	616.69
LogP ≤ 5	5.13
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-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The IUPAC name of 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol (CID 171099553) is 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-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-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol?

The canonical SMILES for 5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-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@@]34CCCN3C[C@H](F)C4)nc(N3CCNCC3)c12.

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

The InChIKey is ANJFDNQIIHTAAI-IFXFPORBSA-N. The full InChI is InChI=1S/C34H35F3N6O2/c1-3-6-26-28-31(29(37)30(39-26)24-16-22(44)15-20-7-8-25(36)23(4-2)27(20)24)40-33(41-32(28)42-13-10-38-11-14-42)45-19-34-9-5-12-43(34)18-21(35)17-34/h7-8,15-16,21,38,44H,4-5,9-14,17-19H2,1-2H3/t21-,34+/m1/s1.

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

5-ethyl-6-fluoro-4-[8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol has a molecular weight of 616.69 g/mol, XLogP of 5.13, 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-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-4-piperazin-1-yl-5-prop-1-ynylpyrido[4,3-d]pyrimidin-7-yl]naphthalen-2-ol is sourced from PubChem (CID 171099553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).