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

C31H32N8O2S — CID 67006340

IUPACN-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C31H32N8O2S/c40-27(21-37-12-1-2-13-37)33-24-5-3-4-22(20-24)28-29(39-16-19-42-31(39)36-28)26-10-11-32-30(35-26)34-23-6-8-25(9-7-23)38-14-17-41-18-15-38/h3-11,16,19-20H,1-2,12-15,17-18,21H2,(H,33,40)(H,32,34,35)
InChIKeyWPNPLYNZQRRULM-UHFFFAOYSA-N
MW580.72 g/mol
LogP5.13
Rot. Bonds8

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

N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-pyrrolidin-1-ylacetamide (PubChem CID 67006340) has the molecular formula C31H32N8O2S and a molecular weight of 580.72 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]-2-pyrrolidin-1-ylacetamide.

Molecular Properties

Compound NameN-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-pyrrolidin-1-ylacetamide
PubChem CID67006340
Molecular FormulaC31H32N8O2S
Molecular Weight580.72 g/mol
Exact Mass580.24
IUPAC NameN-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-pyrrolidin-1-ylacetamide
SMILESO=C(CN1CCCC1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C31H32N8O2S/c40-27(21-37-12-1-2-13-37)33-24-5-3-4-22(20-24)28-29(39-16-19-42-31(39)36-28)26-10-11-32-30(35-26)34-23-6-8-25(9-7-23)38-14-17-41-18-15-38/h3-11,16,19-20H,1-2,12-15,17-18,21H2,(H,33,40)(H,32,34,35)
InChIKeyWPNPLYNZQRRULM-UHFFFAOYSA-N
XLogP5.13
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.72
LogP ≤ 55.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-pyrrolidin-1-ylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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]-2-pyrrolidin-1-ylacetamide?
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]-2-pyrrolidin-1-ylacetamide (CID 67006340) is N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-pyrrolidin-1-ylacetamide.
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]-2-pyrrolidin-1-ylacetamide?
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]-2-pyrrolidin-1-ylacetamide is O=C(CN1CCCC1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)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]-2-pyrrolidin-1-ylacetamide?
The InChIKey is WPNPLYNZQRRULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N8O2S/c40-27(21-37-12-1-2-13-37)33-24-5-3-4-22(20-24)28-29(39-16-19-42-31(39)36-28)26-10-11-32-30(35-26)34-23-6-8-25(9-7-23)38-14-17-41-18-15-38/h3-11,16,19-20H,1-2,12-15,17-18,21H2,(H,33,40)(H,32,34,35).
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]-2-pyrrolidin-1-ylacetamide?
N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-pyrrolidin-1-ylacetamide has a molecular weight of 580.72 g/mol, XLogP of 5.13, 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-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-pyrrolidin-1-ylacetamide is sourced from PubChem (CID 67006340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).