4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide

C34H39FN6O2 — CID 24901369

About 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide

4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide (PubChem CID 24901369) has the molecular formula C34H39FN6O2 and a molecular weight of 582.72 g/mol. Its IUPAC name is 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide.

Molecular Properties

• Compound Name: 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
• PubChem CID: 24901369
• Molecular Formula: C34H39FN6O2
• Molecular Weight: 582.72 g/mol
• Exact Mass: 582.31
• IUPAC Name: 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide
• SMILES: Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(F)cc1-c1cc(Nc2ccc(N3CCN(C)CC3)cn2)c(=O)n(C)c1
• InChI: InChI=1S/C34H39FN6O2/c1-22-28(18-26(35)19-29(22)38-32(42)23-7-9-25(10-8-23)34(2,3)4)24-17-30(33(43)40(6)21-24)37-31-12-11-27(20-36-31)41-15-13-39(5)14-16-41/h7-12,17-21H,13-16H2,1-6H3,(H,36,37)(H,38,42)
• InChIKey: FIQBIRUOASSZDD-UHFFFAOYSA-N
• XLogP: 5.94
• TPSA: 82.50 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.72
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide (CID 24901369) is 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide.

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

The canonical SMILES for 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide is Cc1c(NC(=O)c2ccc(C(C)(C)C)cc2)cc(F)cc1-c1cc(Nc2ccc(N3CCN(C)CC3)cn2)c(=O)n(C)c1.

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

The InChIKey is FIQBIRUOASSZDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H39FN6O2/c1-22-28(18-26(35)19-29(22)38-32(42)23-7-9-25(10-8-23)34(2,3)4)24-17-30(33(43)40(6)21-24)37-31-12-11-27(20-36-31)41-15-13-39(5)14-16-41/h7-12,17-21H,13-16H2,1-6H3,(H,36,37)(H,38,42).

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

4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide has a molecular weight of 582.72 g/mol, XLogP of 5.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-tert-butyl-N-[5-fluoro-2-methyl-3-[1-methyl-5-[[5-(4-methylpiperazin-1-yl)-2-pyridinyl]amino]-6-oxo-3-pyridinyl]phenyl]benzamide is sourced from PubChem (CID 24901369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).