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

C33H29N7O2S — CID 46886319

IUPACN-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C33H29N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-24(22-26)30-31(40-17-20-43-33(40)38-30)28-13-14-34-32(37-28)36-25-9-11-27(12-10-25)39-15-18-42-19-16-39/h1-14,17,20,22H,15-16,18-19,21H2,(H,35,41)(H,34,36,37)
InChIKeyBFTPDUXUTFGDLP-UHFFFAOYSA-N
MW587.71 g/mol
LogP6.28
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-phenylacetamide

N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide (PubChem CID 46886319) has the molecular formula C33H29N7O2S and a molecular weight of 587.71 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-phenylacetamide.

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-phenylacetamide
PubChem CID46886319
Molecular FormulaC33H29N7O2S
Molecular Weight587.71 g/mol
Exact Mass587.21
IUPAC NameN-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c1
InChIInChI=1S/C33H29N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-24(22-26)30-31(40-17-20-43-33(40)38-30)28-13-14-34-32(37-28)36-25-9-11-27(12-10-25)39-15-18-42-19-16-39/h1-14,17,20,22H,15-16,18-19,21H2,(H,35,41)(H,34,36,37)
InChIKeyBFTPDUXUTFGDLP-UHFFFAOYSA-N
XLogP6.28
TPSA96.68 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.71
LogP ≤ 56.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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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-phenylacetamide?
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-phenylacetamide (CID 46886319) is N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide.
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-phenylacetamide?
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-phenylacetamide is O=C(Cc1ccccc1)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-phenylacetamide?
The InChIKey is BFTPDUXUTFGDLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N7O2S/c41-29(21-23-5-2-1-3-6-23)35-26-8-4-7-24(22-26)30-31(40-17-20-43-33(40)38-30)28-13-14-34-32(37-28)36-25-9-11-27(12-10-25)39-15-18-42-19-16-39/h1-14,17,20,22H,15-16,18-19,21H2,(H,35,41)(H,34,36,37).
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-phenylacetamide?
N-[3-[5-[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]imidazo[2,1-b][1,3]thiazol-6-yl]phenyl]-2-phenylacetamide has a molecular weight of 587.71 g/mol, XLogP of 6.28, 8 rotatable bonds, 2 hydrogen bond donors, and 9 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-phenylacetamide is sourced from PubChem (CID 46886319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).