N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide

C37H36N8O3S — CID 67005627

IUPACN-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCCN4CCOCC4)c3)n2)c1
InChIInChI=1S/C37H36N8O3S/c46-32(23-26-7-2-1-3-8-26)40-29-11-4-9-27(24-29)33-34(45-19-22-49-37(45)43-33)31-13-15-39-36(42-31)41-30-12-5-10-28(25-30)35(47)38-14-6-16-44-17-20-48-21-18-44/h1-5,7-13,15,19,22,24-25H,6,14,16-18,20-21,23H2,(H,38,47)(H,40,46)(H,39,41,42)
InChIKeyOATVCHOFRHRHHC-UHFFFAOYSA-N
MW672.82 g/mol
LogP5.90
Rot. Bonds12

About N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide

N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide (PubChem CID 67005627) has the molecular formula C37H36N8O3S and a molecular weight of 672.82 g/mol. Its IUPAC name is N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide.

Molecular Properties

Compound NameN-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
PubChem CID67005627
Molecular FormulaC37H36N8O3S
Molecular Weight672.82 g/mol
Exact Mass672.26
IUPAC NameN-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
SMILESO=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCCN4CCOCC4)c3)n2)c1
InChIInChI=1S/C37H36N8O3S/c46-32(23-26-7-2-1-3-8-26)40-29-11-4-9-27(24-29)33-34(45-19-22-49-37(45)43-33)31-13-15-39-36(42-31)41-30-12-5-10-28(25-30)35(47)38-14-6-16-44-17-20-48-21-18-44/h1-5,7-13,15,19,22,24-25H,6,14,16-18,20-21,23H2,(H,38,47)(H,40,46)(H,39,41,42)
InChIKeyOATVCHOFRHRHHC-UHFFFAOYSA-N
XLogP5.90
TPSA125.78 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500672.82
LogP ≤ 55.90
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?
The IUPAC name of N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide (CID 67005627) is N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide.
What is the SMILES notation for N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?
The canonical SMILES for N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide is O=C(Cc1ccccc1)Nc1cccc(-c2nc3sccn3c2-c2ccnc(Nc3cccc(C(=O)NCCCN4CCOCC4)c3)n2)c1.
What is the InChIKey of N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?
The InChIKey is OATVCHOFRHRHHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H36N8O3S/c46-32(23-26-7-2-1-3-8-26)40-29-11-4-9-27(24-29)33-34(45-19-22-49-37(45)43-33)31-13-15-39-36(42-31)41-30-12-5-10-28(25-30)35(47)38-14-6-16-44-17-20-48-21-18-44/h1-5,7-13,15,19,22,24-25H,6,14,16-18,20-21,23H2,(H,38,47)(H,40,46)(H,39,41,42).
What are the key properties of N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?
N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide has a molecular weight of 672.82 g/mol, XLogP of 5.90, 12 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-morpholin-4-ylpropyl)-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide is sourced from PubChem (CID 67005627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).