N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide

C29H25N9O2S — CID 67005330

About N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide

N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide (PubChem CID 67005330) has the molecular formula C29H25N9O2S and a molecular weight of 563.65 g/mol. Its IUPAC name is N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide.

Molecular Properties

• Compound Name: N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide
• PubChem CID: 67005330
• Molecular Formula: C29H25N9O2S
• Molecular Weight: 563.65 g/mol
• Exact Mass: 563.19
• IUPAC Name: N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide
• SMILES: O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)c1cn[nH]c1
• InChI: InChI=1S/C29H25N9O2S/c39-27(20-17-31-32-18-20)33-22-3-1-2-19(16-22)25-26(38-12-15-41-29(38)36-25)24-8-9-30-28(35-24)34-21-4-6-23(7-5-21)37-10-13-40-14-11-37/h1-9,12,15-18H,10-11,13-14H2,(H,31,32)(H,33,39)(H,30,34,35)
• InChIKey: IOTJVRWDFYGMRJ-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 125.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.65
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
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-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide?

The IUPAC name of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide (CID 67005330) is N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide.

What is the SMILES notation for N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide?

The canonical SMILES for N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide is O=C(Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1)c1cn[nH]c1.

What is the InChIKey of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide?

The InChIKey is IOTJVRWDFYGMRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N9O2S/c39-27(20-17-31-32-18-20)33-22-3-1-2-19(16-22)25-26(38-12-15-41-29(38)36-25)24-8-9-30-28(35-24)34-21-4-6-23(7-5-21)37-10-13-40-14-11-37/h1-9,12,15-18H,10-11,13-14H2,(H,31,32)(H,33,39)(H,30,34,35).

What are the key properties of N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide?

N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide has a molecular weight of 563.65 g/mol, XLogP of 5.08, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-1H-pyrazole-4-carboxamide is sourced from PubChem (CID 67005330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).