4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol

C32H33F2N7OS — CID 174028356

About 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol

4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol (PubChem CID 174028356) has the molecular formula C32H33F2N7OS and a molecular weight of 601.73 g/mol. Its IUPAC name is 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol
• PubChem CID: 174028356
• Molecular Formula: C32H33F2N7OS
• Molecular Weight: 601.73 g/mol
• Exact Mass: 601.24
• IUPAC Name: 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol
• SMILES: CC[C@H]1CN(c2nc(C#C[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5cccc(SC)c45)nnc23)CCN1
• InChI: InChI=1S/C32H33F2N7OS/c1-3-21-18-40(13-11-35-21)31-30-29(36-25(37-31)8-10-32-9-5-12-41(32)17-20(33)16-32)27(34)28(38-39-30)23-15-22(42)14-19-6-4-7-24(43-2)26(19)23/h4,6-7,14-15,20-21,35,42H,3,5,9,11-13,16-18H2,1-2H3/t20-,21+,32-/m1/s1
• InChIKey: QVPIKHMEZSGKMQ-PIFAPPPTSA-N
• XLogP: 4.92
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	601.73
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol?

The IUPAC name of 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol (CID 174028356) is 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol.

What is the SMILES notation for 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol?

The canonical SMILES for 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol is CC[C@H]1CN(c2nc(C#C[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5cccc(SC)c45)nnc23)CCN1.

What is the InChIKey of 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol?

The InChIKey is QVPIKHMEZSGKMQ-PIFAPPPTSA-N. The full InChI is InChI=1S/C32H33F2N7OS/c1-3-21-18-40(13-11-35-21)31-30-29(36-25(37-31)8-10-32-9-5-12-41(32)17-20(33)16-32)27(34)28(38-39-30)23-15-22(42)14-19-6-4-7-24(43-2)26(19)23/h4,6-7,14-15,20-21,35,42H,3,5,9,11-13,16-18H2,1-2H3/t20-,21+,32-/m1/s1.

What are the key properties of 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol?

4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol has a molecular weight of 601.73 g/mol, XLogP of 4.92, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-[(3S)-3-ethylpiperazin-1-yl]-4-fluoro-6-[2-[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]ethynyl]pyrimido[5,4-c]pyridazin-3-yl]-5-methylsulfanylnaphthalen-2-ol is sourced from PubChem (CID 174028356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).