4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide

C₃₆H₄₃FN₈O₃ — CID 123861072

About 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide

4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide (PubChem CID 123861072) has the molecular formula C₃₆H₄₃FN₈O₃ and a molecular weight of 654.79 g/mol. Its IUPAC name is 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide
• PubChem CID: 123861072
• Molecular Formula: C₃₆H₄₃FN₈O₃
• Molecular Weight: 654.79 g/mol
• Exact Mass: 654.34
• IUPAC Name: 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide
• SMILES: [H]/N=C/c1cc(C(C)(C)C)cc(F)c1C(=O)N(C)c1cccc(-c2cc(Nc3ccc(CN4CCN(C)CC4)nc3)c(=O)n(C)n2)c1CO
• InChI: InChI=1S/C36H43FN8O3/c1-36(2,3)24-16-23(19-38)33(29(37)17-24)35(48)43(5)32-9-7-8-27(28(32)22-46)30-18-31(34(47)44(6)41-30)40-25-10-11-26(39-20-25)21-45-14-12-42(4)13-15-45/h7-11,16-20,38,40,46H,12-15,21-22H2,1-6H3/b38-19+
• InChIKey: CGZPJKQAGVXJHL-OEPDXVHDSA-N
• XLogP: 4.54
• TPSA: 130.68 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	654.79
LogP ≤ 5	4.54
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide?

The IUPAC name of 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide (CID 123861072) is 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide.

What is the SMILES notation for 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide?

The canonical SMILES for 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide is [H]/N=C/c1cc(C(C)(C)C)cc(F)c1C(=O)N(C)c1cccc(-c2cc(Nc3ccc(CN4CCN(C)CC4)nc3)c(=O)n(C)n2)c1CO.

What is the InChIKey of 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide?

The InChIKey is CGZPJKQAGVXJHL-OEPDXVHDSA-N. The full InChI is InChI=1S/C36H43FN8O3/c1-36(2,3)24-16-23(19-38)33(29(37)17-24)35(48)43(5)32-9-7-8-27(28(32)22-46)30-18-31(34(47)44(6)41-30)40-25-10-11-26(39-20-25)21-45-14-12-42(4)13-15-45/h7-11,16-20,38,40,46H,12-15,21-22H2,1-6H3/b38-19+.

What are the key properties of 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide?

4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide has a molecular weight of 654.79 g/mol, XLogP of 4.54, 9 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-2-fluoro-N-[2-(hydroxymethyl)-3-[1-methyl-5-[[6-[(4-methylpiperazin-1-yl)methyl]-3-pyridinyl]amino]-6-oxopyridazin-3-yl]phenyl]-6-methanimidoyl-N-methylbenzamide is sourced from PubChem (CID 123861072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 123861072 — identifiers, structure, computed properties (public domain)

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