3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea

C24H19N7OS — CID 10217635

IUPAC3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea
SMILESNC(=O)NCC#Cc1cc2ncnc(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)c2s1
InChIInChI=1S/C24H19N7OS/c25-24(32)26-10-4-7-17-13-20-22(33-17)23(28-14-27-20)29-16-8-9-18-19(12-16)31-21(30-18)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-14H,10-11H2,(H,30,31)(H3,25,26,32)(H,27,28,29)
InChIKeyCCOAGSWEFDZPCY-UHFFFAOYSA-N
MW453.53 g/mol
LogP3.92
Rot. Bonds5

About 3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea

3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea (PubChem CID 10217635) has the molecular formula C24H19N7OS and a molecular weight of 453.53 g/mol. Its IUPAC name is 3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea.

Molecular Properties

Compound Name3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea
PubChem CID10217635
Molecular FormulaC24H19N7OS
Molecular Weight453.53 g/mol
Exact Mass453.14
IUPAC Name3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea
SMILESNC(=O)NCC#Cc1cc2ncnc(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)c2s1
InChIInChI=1S/C24H19N7OS/c25-24(32)26-10-4-7-17-13-20-22(33-17)23(28-14-27-20)29-16-8-9-18-19(12-16)31-21(30-18)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-14H,10-11H2,(H,30,31)(H3,25,26,32)(H,27,28,29)
InChIKeyCCOAGSWEFDZPCY-UHFFFAOYSA-N
XLogP3.92
TPSA121.61 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.53
LogP ≤ 53.92
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-(2-benzyl-3H-benzimidazol-5-yl)-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11178453
N-[2-[(2-fluorophenyl)methyl]-3H-benzimidazol-5-yl]-6-[2-[(2R)-pyrrolidin-2-yl]ethynyl]thieno[3,2-d]pyrimidin-4-amine
CID 11488192
N-[3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynyl]-1H-indazole-3-carboxamide
CID 10312157
methyl 2-benzyl-3H-benzimidazole-5-carboxylate
CID 4915686
N-(1-benzylindazol-5-yl)-6-[3-(dipropylamino)prop-1-ynyl]thieno[3,2-d]pyrimidin-4-amine
CID 142258290
[(3R,5S)-5-[2-[4-(4-benzylanilino)thieno[3,2-d]pyrimidin-6-yl]ethynyl]pyrrolidin-3-yl] morpholine-4-carboxylate
CID 25263254
2-benzyl-N-[5-[(E)-2-[4-(trifluoromethyl)phenyl]ethenyl]pyrimidin-4-yl]-3H-benzimidazol-5-amine
CID 44532737
N-(1-adamantylmethyl)-2-benzyl-3H-benzimidazole-5-carboxamide
CID 163397695
3-[4-[3-chloro-4-[(3-fluorophenyl)methoxy]anilino]thieno[3,2-d]pyrimidin-6-yl]prop-2-yn-1-ol
CID 10151977
2-amino-N-[3-[4-(4-phenylmethoxyanilino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]prop-2-ynyl]acetamide
CID 177257068
4-methyl-N-[2-(2-phenylethyl)-3H-benzimidazol-5-yl]benzamide
CID 46328967
2-[(4-aminophenyl)methyl]-3H-benzimidazole-5-carboxylic acid;dihydrochloride
CID 44630860

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea?
The IUPAC name of 3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea (CID 10217635) is 3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea.
What is the SMILES notation for 3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea?
The canonical SMILES for 3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea is NC(=O)NCC#Cc1cc2ncnc(Nc3ccc4nc(Cc5ccccc5)[nH]c4c3)c2s1.
What is the InChIKey of 3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea?
The InChIKey is CCOAGSWEFDZPCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N7OS/c25-24(32)26-10-4-7-17-13-20-22(33-17)23(28-14-27-20)29-16-8-9-18-19(12-16)31-21(30-18)11-15-5-2-1-3-6-15/h1-3,5-6,8-9,12-14H,10-11H2,(H,30,31)(H3,25,26,32)(H,27,28,29).
What are the key properties of 3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea?
3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea has a molecular weight of 453.53 g/mol, XLogP of 3.92, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-benzyl-3H-benzimidazol-5-yl)amino]thieno[3,2-d]pyrimidin-6-yl]prop-2-ynylurea is sourced from PubChem (CID 10217635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).