N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine

C25H24ClN7OS — CID 141384305

IUPACN-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine
SMILESClc1ccccc1Cn1c(/C=N/NC2(N3CCOCC3)N=CNc3ccsc32)nc2ccccc21
InChIInChI=1S/C25H24ClN7OS/c26-19-6-2-1-5-18(19)16-33-22-8-4-3-7-20(22)30-23(33)15-29-31-25(32-10-12-34-13-11-32)24-21(9-14-35-24)27-17-28-25/h1-9,14-15,17,31H,10-13,16H2,(H,27,28)/b29-15+
InChIKeyHYAFHIMULWELAC-WKULSOCRSA-N
MW506.04 g/mol
LogP4.32
Rot. Bonds6

About N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine

N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine (PubChem CID 141384305) has the molecular formula C25H24ClN7OS and a molecular weight of 506.04 g/mol. Its IUPAC name is N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine.

Molecular Properties

Compound NameN-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine
PubChem CID141384305
Molecular FormulaC25H24ClN7OS
Molecular Weight506.04 g/mol
Exact Mass505.15
IUPAC NameN-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine
SMILESClc1ccccc1Cn1c(/C=N/NC2(N3CCOCC3)N=CNc3ccsc32)nc2ccccc21
InChIInChI=1S/C25H24ClN7OS/c26-19-6-2-1-5-18(19)16-33-22-8-4-3-7-20(22)30-23(33)15-29-31-25(32-10-12-34-13-11-32)24-21(9-14-35-24)27-17-28-25/h1-9,14-15,17,31H,10-13,16H2,(H,27,28)/b29-15+
InChIKeyHYAFHIMULWELAC-WKULSOCRSA-N
XLogP4.32
TPSA79.07 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.04
LogP ≤ 54.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-[1-[(3,4-dichlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4,6-dimorpholin-4-yl-1,3,5-triazin-2-amine
CID 71537501
1-[(2-chlorophenyl)methyl]-2-(thiophen-2-ylmethyl)benzimidazole
CID 19242893
1-[(2-chlorophenyl)methyl]-2-methylbenzimidazole
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1-[(2-chlorophenyl)methyl]-2-(pyrrolidin-1-ylmethyl)benzimidazole;trihydrochloride
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2-(azepan-1-ylmethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 18885363
2-[(E)-2-(2,6-dichlorophenyl)ethenyl]-1-[(2-methylphenyl)methyl]benzimidazole
CID 18878876
2-(chloromethyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 29075827
N-[(1-benzylbenzimidazol-2-yl)methylideneamino]-1H-benzimidazol-2-amine
CID 2858565
4-[[1-[(2,4-dichlorophenyl)methyl]benzimidazol-2-yl]methyl]morpholine
CID 6494343
2-(2-chlorophenyl)-1-[(2-chlorophenyl)methyl]benzimidazole
CID 3596016
[(Z)-2-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]-1-(4-fluorophenyl)ethenyl] 4-fluorobenzoate
CID 6509269
1-[(2-chlorophenyl)methyl]-2-(4-fluorophenyl)benzimidazole
CID 19243205

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine?
The IUPAC name of N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine (CID 141384305) is N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine.
What is the SMILES notation for N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine?
The canonical SMILES for N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine is Clc1ccccc1Cn1c(/C=N/NC2(N3CCOCC3)N=CNc3ccsc32)nc2ccccc21.
What is the InChIKey of N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine?
The InChIKey is HYAFHIMULWELAC-WKULSOCRSA-N. The full InChI is InChI=1S/C25H24ClN7OS/c26-19-6-2-1-5-18(19)16-33-22-8-4-3-7-20(22)30-23(33)15-29-31-25(32-10-12-34-13-11-32)24-21(9-14-35-24)27-17-28-25/h1-9,14-15,17,31H,10-13,16H2,(H,27,28)/b29-15+.
What are the key properties of N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine?
N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine has a molecular weight of 506.04 g/mol, XLogP of 4.32, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methylideneamino]-4-morpholin-4-yl-1H-thieno[3,2-d]pyrimidin-4-amine is sourced from PubChem (CID 141384305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).