2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

C25H30N8O2S — CID 174019336

About 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide

2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (PubChem CID 174019336) has the molecular formula C25H30N8O2S and a molecular weight of 506.64 g/mol. Its IUPAC name is 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

Molecular Properties

• Compound Name: 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• PubChem CID: 174019336
• Molecular Formula: C25H30N8O2S
• Molecular Weight: 506.64 g/mol
• Exact Mass: 506.22
• IUPAC Name: 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide
• SMILES: Cc1ncc(C(=O)NCCNC2CCC2)cc1NC(=O)c1cnn2cc(C(=CN)C3=NCCC3)sc12
• InChI: InChI=1S/C25H30N8O2S/c1-15-21(10-16(12-30-15)23(34)29-9-8-27-17-4-2-5-17)32-24(35)19-13-31-33-14-22(36-25(19)33)18(11-26)20-6-3-7-28-20/h10-14,17,27H,2-9,26H2,1H3,(H,29,34)(H,32,35)
• InChIKey: HEMPMFLKCHRGTH-UHFFFAOYSA-N
• XLogP: 2.76
• TPSA: 138.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	506.64
LogP ≤ 5	2.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The IUPAC name of 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide (CID 174019336) is 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide.

What is the SMILES notation for 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The canonical SMILES for 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is Cc1ncc(C(=O)NCCNC2CCC2)cc1NC(=O)c1cnn2cc(C(=CN)C3=NCCC3)sc12.

What is the InChIKey of 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

The InChIKey is HEMPMFLKCHRGTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O2S/c1-15-21(10-16(12-30-15)23(34)29-9-8-27-17-4-2-5-17)32-24(35)19-13-31-33-14-22(36-25(19)33)18(11-26)20-6-3-7-28-20/h10-14,17,27H,2-9,26H2,1H3,(H,29,34)(H,32,35).

What are the key properties of 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide?

2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide has a molecular weight of 506.64 g/mol, XLogP of 2.76, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-amino-1-(3,4-dihydro-2H-pyrrol-5-yl)ethenyl]-N-[5-[2-(cyclobutylamino)ethylcarbamoyl]-2-methyl-3-pyridinyl]pyrazolo[5,1-b][1,3]thiazole-7-carboxamide is sourced from PubChem (CID 174019336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).