2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide

C23H22ClN7O — CID 142039834

IUPAC2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(CNc1cc(-n2ccnc2)nc(NCc2ccccc2)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN7O/c24-19-8-6-18(7-9-19)13-27-22(32)15-26-20-12-21(31-11-10-25-16-31)30-23(29-20)28-14-17-4-2-1-3-5-17/h1-12,16H,13-15H2,(H,27,32)(H2,26,28,29,30)
InChIKeyYYLJIRLPFMEOMC-UHFFFAOYSA-N
MW447.93 g/mol
LogP3.66
Rot. Bonds9

About 2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide

2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide (PubChem CID 142039834) has the molecular formula C23H22ClN7O and a molecular weight of 447.93 g/mol. Its IUPAC name is 2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide
PubChem CID142039834
Molecular FormulaC23H22ClN7O
Molecular Weight447.93 g/mol
Exact Mass447.16
IUPAC Name2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide
SMILESO=C(CNc1cc(-n2ccnc2)nc(NCc2ccccc2)n1)NCc1ccc(Cl)cc1
InChIInChI=1S/C23H22ClN7O/c24-19-8-6-18(7-9-19)13-27-22(32)15-26-20-12-21(31-11-10-25-16-31)30-23(29-20)28-14-17-4-2-1-3-5-17/h1-12,16H,13-15H2,(H,27,32)(H2,26,28,29,30)
InChIKeyYYLJIRLPFMEOMC-UHFFFAOYSA-N
XLogP3.66
TPSA96.76 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.93
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide
CID 142039941
acetylene;N-[(4-chlorophenyl)methyl]-2-[[2-(ethylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]acetamide;ethane;methylcyclohexane
CID 142040063
N-[(4-chlorophenyl)methyl]-2-imidazol-1-ylquinoline-4-carboxamide
CID 175093901
4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 142039893
ethane;methylcyclohexane;methyl 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 142039666
N-[(4-chlorophenyl)methyl]-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-2-cyclohexylacetamide
CID 20814782
N-[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane
CID 142039712
2-[[2-(pyridin-3-ylmethylamino)-6-pyrrol-1-ylpyrimidin-4-yl]amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 142039705
2-(4-chlorophenyl)-N-[(2R)-2-[[2-[(3-chlorophenyl)methylamino]-6-imidazol-1-ylpyrimidin-4-yl]amino]-4-methylpentyl]acetamide
CID 59122085
3-[[[4-[[1-[(4-chlorophenyl)methylamino]-3-cyclohexyl-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
CID 20814565
(2R)-N-[(4-chlorophenyl)methyl]-3-cyclohexyl-2-[[6-imidazol-1-yl-2-[[3-(trifluoromethyl)phenyl]methylamino]pyrimidin-4-yl]amino]propanamide
CID 59122172
N-[(4-chlorophenyl)methyl]-2-[[6-(hydroxymethyl)-2-[(3-methylphenyl)methylamino]pyrimidin-4-yl]amino]acetamide
CID 142039651

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide?
The IUPAC name of 2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide (CID 142039834) is 2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide.
What is the SMILES notation for 2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide?
The canonical SMILES for 2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide is O=C(CNc1cc(-n2ccnc2)nc(NCc2ccccc2)n1)NCc1ccc(Cl)cc1.
What is the InChIKey of 2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide?
The InChIKey is YYLJIRLPFMEOMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN7O/c24-19-8-6-18(7-9-19)13-27-22(32)15-26-20-12-21(31-11-10-25-16-31)30-23(29-20)28-14-17-4-2-1-3-5-17/h1-12,16H,13-15H2,(H,27,32)(H2,26,28,29,30).
What are the key properties of 2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide?
2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide has a molecular weight of 447.93 g/mol, XLogP of 3.66, 9 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide is sourced from PubChem (CID 142039834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).