tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

C33H42FN7O4 — CID 59224927

About tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate

tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (PubChem CID 59224927) has the molecular formula C33H42FN7O4 and a molecular weight of 619.74 g/mol. Its IUPAC name is tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• PubChem CID: 59224927
• Molecular Formula: C33H42FN7O4
• Molecular Weight: 619.74 g/mol
• Exact Mass: 619.33
• IUPAC Name: tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate
• SMILES: CN1CCN(CCCN(Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)C(=O)Nc2cccc(F)c2)CC1
• InChI: InChI=1S/C33H42FN7O4/c1-33(2,3)45-32(44)38-28-12-6-5-11-27(28)37-30(42)29-14-13-24(22-35-29)23-41(16-8-15-40-19-17-39(4)18-20-40)31(43)36-26-10-7-9-25(34)21-26/h5-7,9-14,21-22H,8,15-20,23H2,1-4H3,(H,36,43)(H,37,42)(H,38,44)
• InChIKey: TYJMXQHCLHFORD-UHFFFAOYSA-N
• XLogP: 5.49
• TPSA: 119.14 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.74
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The IUPAC name of tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate (CID 59224927) is tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate.

What is the SMILES notation for tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The canonical SMILES for tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is CN1CCN(CCCN(Cc2ccc(C(=O)Nc3ccccc3NC(=O)OC(C)(C)C)nc2)C(=O)Nc2cccc(F)c2)CC1.

What is the InChIKey of tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

The InChIKey is TYJMXQHCLHFORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42FN7O4/c1-33(2,3)45-32(44)38-28-12-6-5-11-27(28)37-30(42)29-14-13-24(22-35-29)23-41(16-8-15-40-19-17-39(4)18-20-40)31(43)36-26-10-7-9-25(34)21-26/h5-7,9-14,21-22H,8,15-20,23H2,1-4H3,(H,36,43)(H,37,42)(H,38,44).

What are the key properties of tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate?

tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate has a molecular weight of 619.74 g/mol, XLogP of 5.49, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[2-[[5-[[(3-fluorophenyl)carbamoyl-[3-(4-methylpiperazin-1-yl)propyl]amino]methyl]pyridine-2-carbonyl]amino]phenyl]carbamate is sourced from PubChem (CID 59224927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).