N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide

C42H43N11O2S — CID 134535553

About N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide

N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 134535553) has the molecular formula C42H43N11O2S and a molecular weight of 765.95 g/mol. Its IUPAC name is N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
• PubChem CID: 134535553
• Molecular Formula: C42H43N11O2S
• Molecular Weight: 765.95 g/mol
• Exact Mass: 765.33
• IUPAC Name: N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
• SMILES: CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(Nc5ccc(-c6ccccn6)cc5NC(=O)c5cnc(N6CCNCC6)s5)cc4)ccc3N)nc2)CC1
• InChI: InChI=1S/C42H43N11O2S/c1-51-20-22-52(23-21-51)32-11-14-36(46-26-32)40(54)49-37-24-29(7-12-33(37)43)28-5-9-31(10-6-28)48-35-13-8-30(34-4-2-3-15-45-34)25-38(35)50-41(55)39-27-47-42(56-39)53-18-16-44-17-19-53/h2-15,24-27,44,48H,16-23,43H2,1H3,(H,49,54)(H,50,55)
• InChIKey: QNYGNXHBMSUZLB-UHFFFAOYSA-N
• XLogP: 6.26
• TPSA: 156.67 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	765.95
LogP ≤ 5	6.26
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (CID 134535553) is N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is CN1CCN(c2ccc(C(=O)Nc3cc(-c4ccc(Nc5ccc(-c6ccccn6)cc5NC(=O)c5cnc(N6CCNCC6)s5)cc4)ccc3N)nc2)CC1.

What is the InChIKey of N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The InChIKey is QNYGNXHBMSUZLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H43N11O2S/c1-51-20-22-52(23-21-51)32-11-14-36(46-26-32)40(54)49-37-24-29(7-12-33(37)43)28-5-9-31(10-6-28)48-35-13-8-30(34-4-2-3-15-45-34)25-38(35)50-41(55)39-27-47-42(56-39)53-18-16-44-17-19-53/h2-15,24-27,44,48H,16-23,43H2,1H3,(H,49,54)(H,50,55).

What are the key properties of N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 765.95 g/mol, XLogP of 6.26, 10 rotatable bonds, 5 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[4-[4-amino-3-[[5-(4-methylpiperazin-1-yl)pyridine-2-carbonyl]amino]phenyl]anilino]-5-pyridin-2-ylphenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134535553), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).