2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide

C22H26FN7O2S — CID 91381191

About 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide

2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide (PubChem CID 91381191) has the molecular formula C22H26FN7O2S and a molecular weight of 471.56 g/mol. Its IUPAC name is 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide.

Molecular Properties

• Compound Name: 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide
• PubChem CID: 91381191
• Molecular Formula: C22H26FN7O2S
• Molecular Weight: 471.56 g/mol
• Exact Mass: 471.19
• IUPAC Name: 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide
• SMILES: CN1CCN(CC2=CCC(C(=O)Nc3sc(Nc4ccnc(F)c4)nc3C(N)=O)C=C2)CC1
• InChI: InChI=1S/C22H26FN7O2S/c1-29-8-10-30(11-9-29)13-14-2-4-15(5-3-14)20(32)28-21-18(19(24)31)27-22(33-21)26-16-6-7-25-17(23)12-16/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,24,31)(H,28,32)(H,25,26,27)
• InChIKey: JEZXFPACUCXKOE-UHFFFAOYSA-N
• XLogP: 2.21
• TPSA: 116.48 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	471.56
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide?

The IUPAC name of 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide (CID 91381191) is 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide.

What is the SMILES notation for 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide?

The canonical SMILES for 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide is CN1CCN(CC2=CCC(C(=O)Nc3sc(Nc4ccnc(F)c4)nc3C(N)=O)C=C2)CC1.

What is the InChIKey of 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide?

The InChIKey is JEZXFPACUCXKOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26FN7O2S/c1-29-8-10-30(11-9-29)13-14-2-4-15(5-3-14)20(32)28-21-18(19(24)31)27-22(33-21)26-16-6-7-25-17(23)12-16/h2-4,6-7,12,15H,5,8-11,13H2,1H3,(H2,24,31)(H,28,32)(H,25,26,27).

What are the key properties of 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide?

2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide has a molecular weight of 471.56 g/mol, XLogP of 2.21, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2-fluoro-4-pyridinyl)amino]-5-[[4-[(4-methylpiperazin-1-yl)methyl]cyclohexa-2,4-diene-1-carbonyl]amino]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 91381191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).