2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid

C23H22N6O3 — CID 174288022

IUPAC2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCNc1nc(C)nc(Nc2ccccc2C(=O)O)c1NCc1ccc(-c2ccncc2)o1
InChIInChI=1S/C23H22N6O3/c1-14-27-21(24-2)20(22(28-14)29-18-6-4-3-5-17(18)23(30)31)26-13-16-7-8-19(32-16)15-9-11-25-12-10-15/h3-12,26H,13H2,1-2H3,(H,30,31)(H2,24,27,28,29)
InChIKeySASOKMMEUVUDCC-UHFFFAOYSA-N
MW430.47 g/mol
LogP4.54
Rot. Bonds8

About 2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid

2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid (PubChem CID 174288022) has the molecular formula C23H22N6O3 and a molecular weight of 430.47 g/mol. Its IUPAC name is 2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid.

Molecular Properties

Compound Name2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid
PubChem CID174288022
Molecular FormulaC23H22N6O3
Molecular Weight430.47 g/mol
Exact Mass430.18
IUPAC Name2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid
SMILESCNc1nc(C)nc(Nc2ccccc2C(=O)O)c1NCc1ccc(-c2ccncc2)o1
InChIInChI=1S/C23H22N6O3/c1-14-27-21(24-2)20(22(28-14)29-18-6-4-3-5-17(18)23(30)31)26-13-16-7-8-19(32-16)15-9-11-25-12-10-15/h3-12,26H,13H2,1-2H3,(H,30,31)(H2,24,27,28,29)
InChIKeySASOKMMEUVUDCC-UHFFFAOYSA-N
XLogP4.54
TPSA125.20 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.47
LogP ≤ 54.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid with MolForge

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Related Compounds

4-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methyl-6-(methylamino)pyrimidin-4-yl]amino]pyrimidine-5-carboxylic acid
CID 174288142
2-[[6-[2-[(3-amino-3-carboxypropanoyl)amino]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174289125
2-[[5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-6-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxycarbonylamino]ethylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174289012
2-[[6-[2-[5-(diaminomethylideneamino)pentanoyloxy]ethylamino]-5-[[5-(2,5-dichlorophenyl)furan-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174289141
2-[[6-(carboxymethylamino)-5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174288957
2-[[5-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-(2-hydroxyethylamino)-2-methylpyrimidin-4-yl]amino]benzoic acid
CID 174288926
bis(2-(2,6-dichloro-3-methylanilino)benzoic acid);4-pyridin-4-ylpyridine
CID 139145966
2-[5-[(pyridin-3-ylamino)methyl]furan-2-yl]benzoic acid
CID 155983211
3-[[5-(hydroxymethyl)furan-2-yl]methylamino]-2-methylbenzoic acid
CID 64578617
(2S)-3-methyl-2-[(5-phenylfuran-2-yl)methylamino]butanoic acid
CID 95003392
2-[[4-(carboxymethylamino)-3-[[5-(2,5-dichlorophenyl)-1,3-oxazol-2-yl]methylamino]-6-methyl-2-pyridinyl]amino]benzoic acid
CID 174289628
2-(2-carboxyanilino)benzoic acid;methylsulfanylmethane
CID 144550401

Frequently Asked Questions

What is the IUPAC name of 2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The IUPAC name of 2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid (CID 174288022) is 2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid.
What is the SMILES notation for 2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The canonical SMILES for 2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid is CNc1nc(C)nc(Nc2ccccc2C(=O)O)c1NCc1ccc(-c2ccncc2)o1.
What is the InChIKey of 2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
The InChIKey is SASOKMMEUVUDCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O3/c1-14-27-21(24-2)20(22(28-14)29-18-6-4-3-5-17(18)23(30)31)26-13-16-7-8-19(32-16)15-9-11-25-12-10-15/h3-12,26H,13H2,1-2H3,(H,30,31)(H2,24,27,28,29).
What are the key properties of 2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid?
2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid has a molecular weight of 430.47 g/mol, XLogP of 4.54, 8 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-methyl-6-(methylamino)-5-[(5-pyridin-4-ylfuran-2-yl)methylamino]pyrimidin-4-yl]amino]benzoic acid is sourced from PubChem (CID 174288022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).