N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide

C33H33N9OS — CID 118341938

About N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide

N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide (PubChem CID 118341938) has the molecular formula C33H33N9OS and a molecular weight of 603.76 g/mol. Its IUPAC name is N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide
• PubChem CID: 118341938
• Molecular Formula: C33H33N9OS
• Molecular Weight: 603.76 g/mol
• Exact Mass: 603.25
• IUPAC Name: N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide
• SMILES: CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccn6)c5)nc5n4CCS5)n3)cc2)CC1
• InChI: InChI=1S/C33H33N9OS/c1-2-40-16-18-41(19-17-40)26-11-9-24(10-12-26)37-32-35-15-13-27(38-32)30-29(39-33-42(30)20-21-44-33)23-6-5-7-25(22-23)36-31(43)28-8-3-4-14-34-28/h3-15,22H,2,16-21H2,1H3,(H,36,43)(H,35,37,38)
• InChIKey: FMBLMSZGIQVZCO-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 104.10 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	603.76
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide?

The IUPAC name of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide (CID 118341938) is N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide.

What is the SMILES notation for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide?

The canonical SMILES for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide is CCN1CCN(c2ccc(Nc3nccc(-c4c(-c5cccc(NC(=O)c6ccccn6)c5)nc5n4CCS5)n3)cc2)CC1.

What is the InChIKey of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide?

The InChIKey is FMBLMSZGIQVZCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H33N9OS/c1-2-40-16-18-41(19-17-40)26-11-9-24(10-12-26)37-32-35-15-13-27(38-32)30-29(39-33-42(30)20-21-44-33)23-6-5-7-25(22-23)36-31(43)28-8-3-4-14-34-28/h3-15,22H,2,16-21H2,1H3,(H,36,43)(H,35,37,38).

What are the key properties of N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide?

N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide has a molecular weight of 603.76 g/mol, XLogP of 5.65, 8 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-[4-(4-ethylpiperazin-1-yl)anilino]pyrimidin-4-yl]-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl]phenyl]pyridine-2-carboxamide is sourced from PubChem (CID 118341938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).