5-chloro-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]-6-fluoronaphthalen-2-ol

C31H29ClF3N7O — CID 174028352

About 5-chloro-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]-6-fluoronaphthalen-2-ol

5-chloro-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]-6-fluoronaphthalen-2-ol (PubChem CID 174028352) has the molecular formula C31H29ClF3N7O and a molecular weight of 608.07 g/mol. Its IUPAC name is 5-chloro-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]-6-fluoronaphthalen-2-ol.

Molecular Properties

• Compound Name: 5-chloro-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]-6-fluoronaphthalen-2-ol
• PubChem CID: 174028352
• Molecular Formula: C31H29ClF3N7O
• Molecular Weight: 608.07 g/mol
• Exact Mass: 607.21
• IUPAC Name: 5-chloro-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]-6-fluoronaphthalen-2-ol
• SMILES: CC[C@H]1CN(c2nc(C#C[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(Cl)c45)nnc23)CCN1
• InChI: InChI=1S/C31H29ClF3N7O/c1-2-19-16-41(11-9-36-19)30-29-28(37-23(38-30)6-8-31-7-3-10-42(31)15-18(33)14-31)26(35)27(39-40-29)21-13-20(43)12-17-4-5-22(34)25(32)24(17)21/h4-5,12-13,18-19,36,43H,2-3,7,9-11,14-16H2,1H3/t18-,19+,31-/m1/s1
• InChIKey: QULCWBKDZMSJDT-LAQJXLFFSA-N
• XLogP: 4.99
• TPSA: 90.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	608.07
LogP ≤ 5	4.99
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-chloro-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]-6-fluoronaphthalen-2-ol?

The IUPAC name of 5-chloro-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]-6-fluoronaphthalen-2-ol (CID 174028352) is 5-chloro-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]-6-fluoronaphthalen-2-ol.

What is the SMILES notation for 5-chloro-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]-6-fluoronaphthalen-2-ol?

The canonical SMILES for 5-chloro-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]-6-fluoronaphthalen-2-ol is CC[C@H]1CN(c2nc(C#C[C@@]34CCCN3C[C@H](F)C4)nc3c(F)c(-c4cc(O)cc5ccc(F)c(Cl)c45)nnc23)CCN1.

What is the InChIKey of 5-chloro-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]-6-fluoronaphthalen-2-ol?

The InChIKey is QULCWBKDZMSJDT-LAQJXLFFSA-N. The full InChI is InChI=1S/C31H29ClF3N7O/c1-2-19-16-41(11-9-36-19)30-29-28(37-23(38-30)6-8-31-7-3-10-42(31)15-18(33)14-31)26(35)27(39-40-29)21-13-20(43)12-17-4-5-22(34)25(32)24(17)21/h4-5,12-13,18-19,36,43H,2-3,7,9-11,14-16H2,1H3/t18-,19+,31-/m1/s1.

What are the key properties of 5-chloro-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]-6-fluoronaphthalen-2-ol?

5-chloro-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]-6-fluoronaphthalen-2-ol has a molecular weight of 608.07 g/mol, XLogP of 4.99, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-chloro-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]-6-fluoronaphthalen-2-ol is sourced from PubChem (CID 174028352), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).