N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide

C39H39N11O3S — CID 134535418

About N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide

N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (PubChem CID 134535418) has the molecular formula C39H39N11O3S and a molecular weight of 741.88 g/mol. Its IUPAC name is N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
• PubChem CID: 134535418
• Molecular Formula: C39H39N11O3S
• Molecular Weight: 741.88 g/mol
• Exact Mass: 741.30
• IUPAC Name: N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide
• SMILES: Nc1ccc(-c2ccc(Nc3ccc(-c4ccoc4)cc3NC(=O)c3cnc(N4CCNCC4)s3)cn2)cc1NC(=O)c1ccc(N2CCNCC2)cn1
• InChI: InChI=1S/C39H39N11O3S/c40-30-5-1-26(20-34(30)47-37(51)33-8-4-29(22-44-33)49-14-10-41-11-15-49)31-7-3-28(21-43-31)46-32-6-2-25(27-9-18-53-24-27)19-35(32)48-38(52)36-23-45-39(54-36)50-16-12-42-13-17-50/h1-9,18-24,41-42,46H,10-17,40H2,(H,47,51)(H,48,52)
• InChIKey: ADVQWCFMFVMPEH-UHFFFAOYSA-N
• XLogP: 5.51
• TPSA: 178.60 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	741.88
LogP ≤ 5	5.51
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The IUPAC name of N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide (CID 134535418) is N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide.

What is the SMILES notation for N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The canonical SMILES for N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is Nc1ccc(-c2ccc(Nc3ccc(-c4ccoc4)cc3NC(=O)c3cnc(N4CCNCC4)s3)cn2)cc1NC(=O)c1ccc(N2CCNCC2)cn1.

What is the InChIKey of N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

The InChIKey is ADVQWCFMFVMPEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H39N11O3S/c40-30-5-1-26(20-34(30)47-37(51)33-8-4-29(22-44-33)49-14-10-41-11-15-49)31-7-3-28(21-43-31)46-32-6-2-25(27-9-18-53-24-27)19-35(32)48-38(52)36-23-45-39(54-36)50-16-12-42-13-17-50/h1-9,18-24,41-42,46H,10-17,40H2,(H,47,51)(H,48,52).

What are the key properties of N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide?

N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide has a molecular weight of 741.88 g/mol, XLogP of 5.51, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[6-[4-amino-3-[(5-piperazin-1-ylpyridine-2-carbonyl)amino]phenyl]-3-pyridinyl]amino]-5-(furan-3-yl)phenyl]-2-piperazin-1-yl-1,3-thiazole-5-carboxamide is sourced from PubChem (CID 134535418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).