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

C36H36N8O2S — CID 67005253

IUPACN-[4-(dimethylamino)butyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
SMILESCN(C)CCCCNC(=O)c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1
InChIInChI=1S/C36H36N8O2S/c1-43(2)19-7-6-17-37-34(46)27-13-9-15-29(24-27)40-35-38-18-16-30(41-35)33-32(42-36-44(33)20-21-47-36)26-12-8-14-28(23-26)39-31(45)22-25-10-4-3-5-11-25/h3-5,8-16,18,20-21,23-24H,6-7,17,19,22H2,1-2H3,(H,37,46)(H,39,45)(H,38,40,41)
InChIKeyAVNXTPNIELDCMM-UHFFFAOYSA-N
MW644.81 g/mol
LogP6.52
Rot. Bonds13

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

N-[4-(dimethylamino)butyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide (PubChem CID 67005253) has the molecular formula C36H36N8O2S and a molecular weight of 644.81 g/mol. Its IUPAC name is N-[4-(dimethylamino)butyl]-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-[4-(dimethylamino)butyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
PubChem CID67005253
Molecular FormulaC36H36N8O2S
Molecular Weight644.81 g/mol
Exact Mass644.27
IUPAC NameN-[4-(dimethylamino)butyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide
SMILESCN(C)CCCCNC(=O)c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1
InChIInChI=1S/C36H36N8O2S/c1-43(2)19-7-6-17-37-34(46)27-13-9-15-29(24-27)40-35-38-18-16-30(41-35)33-32(42-36-44(33)20-21-47-36)26-12-8-14-28(23-26)39-31(45)22-25-10-4-3-5-11-25/h3-5,8-16,18,20-21,23-24H,6-7,17,19,22H2,1-2H3,(H,37,46)(H,39,45)(H,38,40,41)
InChIKeyAVNXTPNIELDCMM-UHFFFAOYSA-N
XLogP6.52
TPSA116.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds13
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500644.81
LogP ≤ 56.52
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze N-[4-(dimethylamino)butyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-(dimethylamino)butyl]-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-[4-(dimethylamino)butyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide (CID 67005253) is N-[4-(dimethylamino)butyl]-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-[4-(dimethylamino)butyl]-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-[4-(dimethylamino)butyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide is CN(C)CCCCNC(=O)c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)Cc5ccccc5)c4)nc4sccn34)n2)c1.
What is the InChIKey of N-[4-(dimethylamino)butyl]-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 AVNXTPNIELDCMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H36N8O2S/c1-43(2)19-7-6-17-37-34(46)27-13-9-15-29(24-27)40-35-38-18-16-30(41-35)33-32(42-36-44(33)20-21-47-36)26-12-8-14-28(23-26)39-31(45)22-25-10-4-3-5-11-25/h3-5,8-16,18,20-21,23-24H,6-7,17,19,22H2,1-2H3,(H,37,46)(H,39,45)(H,38,40,41).
What are the key properties of N-[4-(dimethylamino)butyl]-3-[[4-[6-[3-[(2-phenylacetyl)amino]phenyl]imidazo[2,1-b][1,3]thiazol-5-yl]pyrimidin-2-yl]amino]benzamide?
N-[4-(dimethylamino)butyl]-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 644.81 g/mol, XLogP of 6.52, 13 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(dimethylamino)butyl]-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 67005253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).