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

C38H38N12O3S — CID 134535413

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

N-[2-[[5-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]furan-2-yl]amino]-5-pyridin-4-ylphenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide (PubChem CID 134535413) has the molecular formula C38H38N12O3S and a molecular weight of 742.87 g/mol. Its IUPAC name is N-[2-[[5-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]furan-2-yl]amino]-5-pyridin-4-ylphenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[[5-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]furan-2-yl]amino]-5-pyridin-4-ylphenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
• PubChem CID: 134535413
• Molecular Formula: C38H38N12O3S
• Molecular Weight: 742.87 g/mol
• Exact Mass: 742.29
• IUPAC Name: N-[2-[[5-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]furan-2-yl]amino]-5-pyridin-4-ylphenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide
• SMILES: Nc1ccc(-c2ccc(Nc3ccc(-c4ccncc4)cc3NC(=O)c3ncc(N4CCNCC4)s3)o2)cc1NC(=O)c1cnc(N2CCNCC2)cn1
• InChI: InChI=1S/C38H38N12O3S/c39-27-3-1-26(20-29(27)47-36(51)31-21-44-33(22-43-31)49-15-11-41-12-16-49)32-5-6-34(53-32)46-28-4-2-25(24-7-9-40-10-8-24)19-30(28)48-37(52)38-45-23-35(54-38)50-17-13-42-14-18-50/h1-10,19-23,41-42,46H,11-18,39H2,(H,47,51)(H,48,52)
• InChIKey: WLBLYMAWDFVBHQ-UHFFFAOYSA-N
• XLogP: 4.90
• TPSA: 191.49 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	742.87
LogP ≤ 5	4.90
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of N-[2-[[5-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]furan-2-yl]amino]-5-pyridin-4-ylphenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide (CID 134535413) is N-[2-[[5-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]furan-2-yl]amino]-5-pyridin-4-ylphenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide.

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

The canonical SMILES for N-[2-[[5-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]furan-2-yl]amino]-5-pyridin-4-ylphenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide is Nc1ccc(-c2ccc(Nc3ccc(-c4ccncc4)cc3NC(=O)c3ncc(N4CCNCC4)s3)o2)cc1NC(=O)c1cnc(N2CCNCC2)cn1.

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

The InChIKey is WLBLYMAWDFVBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38N12O3S/c39-27-3-1-26(20-29(27)47-36(51)31-21-44-33(22-43-31)49-15-11-41-12-16-49)32-5-6-34(53-32)46-28-4-2-25(24-7-9-40-10-8-24)19-30(28)48-37(52)38-45-23-35(54-38)50-17-13-42-14-18-50/h1-10,19-23,41-42,46H,11-18,39H2,(H,47,51)(H,48,52).

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

N-[2-[[5-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]furan-2-yl]amino]-5-pyridin-4-ylphenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide has a molecular weight of 742.87 g/mol, XLogP of 4.90, 10 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[[5-[4-amino-3-[(5-piperazin-1-ylpyrazine-2-carbonyl)amino]phenyl]furan-2-yl]amino]-5-pyridin-4-ylphenyl]-5-piperazin-1-yl-1,3-thiazole-2-carboxamide is sourced from PubChem (CID 134535413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).