4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid

C25H22Cl2N6O3 — CID 142039893

IUPAC4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
SMILESO=C(CNc1cc(-n2cccc2)nc(NCc2ccc(C(=O)O)cc2)n1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2N6O3/c26-19-8-7-18(20(27)11-19)14-29-23(34)15-28-21-12-22(33-9-1-2-10-33)32-25(31-21)30-13-16-3-5-17(6-4-16)24(35)36/h1-12H,13-15H2,(H,29,34)(H,35,36)(H2,28,30,31,32)
InChIKeyGWDACADIDVALAG-UHFFFAOYSA-N
MW525.40 g/mol
LogP4.61
Rot. Bonds10

About 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid

4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid (PubChem CID 142039893) has the molecular formula C25H22Cl2N6O3 and a molecular weight of 525.40 g/mol. Its IUPAC name is 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
PubChem CID142039893
Molecular FormulaC25H22Cl2N6O3
Molecular Weight525.40 g/mol
Exact Mass524.11
IUPAC Name4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid
SMILESO=C(CNc1cc(-n2cccc2)nc(NCc2ccc(C(=O)O)cc2)n1)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C25H22Cl2N6O3/c26-19-8-7-18(20(27)11-19)14-29-23(34)15-28-21-12-22(33-9-1-2-10-33)32-25(31-21)30-13-16-3-5-17(6-4-16)24(35)36/h1-12H,13-15H2,(H,29,34)(H,35,36)(H2,28,30,31,32)
InChIKeyGWDACADIDVALAG-UHFFFAOYSA-N
XLogP4.61
TPSA121.17 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500525.40
LogP ≤ 54.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid with MolForge

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Related Compounds

2-[[2-(benzylamino)-6-imidazol-1-ylpyrimidin-4-yl]amino]-N-[(4-chlorophenyl)methyl]acetamide
CID 142039834
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-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-imidazol-1-ylpyrimidin-2-yl]benzamide;methylcyclohexane
CID 142039712
N-benzyl-2-[(2,4-dichlorophenyl)methylamino]acetamide
CID 60647537
2-[[4-[(3-chlorophenyl)methylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]-3-cyclohexyl-N-[(2,4-dichlorophenyl)methyl]propanamide
CID 20814532
N-[(4-chlorophenyl)methyl]-2-[[6-imidazol-1-yl-2-(piperidin-4-ylmethylamino)pyrimidin-4-yl]amino]acetamide
CID 142039941
4-[[2-(2,4-dichlorophenyl)ethylamino]methyl]benzoic acid;hydrochloride
CID 17209952
ethane;methylcyclohexane;methyl 3-[[[4-[2-[(2,4-dichlorophenyl)methylamino]ethylamino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 142039908
2-[(2-chloro-6-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[(4-cyanophenyl)methyl]acetamide;methylcyclohexane
CID 142039932
N-[(2,4-dichlorophenyl)methyl]-2-iodoacetamide
CID 70030657
methyl 4-[[[4-[[3-cyclohexyl-1-[(2,4-dichlorophenyl)methylamino]-1-oxopropan-2-yl]amino]-6-imidazol-1-ylpyrimidin-2-yl]amino]methyl]benzoate
CID 20814725
2-[(6-amino-2-pyrrol-1-ylpyrimidin-4-yl)amino]-N-[[4-(trifluoromethyl)phenyl]methyl]acetamide
CID 142039626

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid?
The IUPAC name of 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid (CID 142039893) is 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid.
What is the SMILES notation for 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid?
The canonical SMILES for 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid is O=C(CNc1cc(-n2cccc2)nc(NCc2ccc(C(=O)O)cc2)n1)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid?
The InChIKey is GWDACADIDVALAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N6O3/c26-19-8-7-18(20(27)11-19)14-29-23(34)15-28-21-12-22(33-9-1-2-10-33)32-25(31-21)30-13-16-3-5-17(6-4-16)24(35)36/h1-12H,13-15H2,(H,29,34)(H,35,36)(H2,28,30,31,32).
What are the key properties of 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid?
4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid has a molecular weight of 525.40 g/mol, XLogP of 4.61, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-[[2-[(2,4-dichlorophenyl)methylamino]-2-oxoethyl]amino]-6-pyrrol-1-ylpyrimidin-2-yl]amino]methyl]benzoic acid is sourced from PubChem (CID 142039893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).