6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid

C21H18F2N6O2 — CID 169451944

IUPAC6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)O)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C21H18F2N6O2/c1-10(2)29-11(3)26-19-14(22)6-13(7-16(19)29)18-15(23)9-25-21(28-18)27-17-5-4-12(8-24-17)20(30)31/h4-10H,1-3H3,(H,30,31)(H,24,25,27,28)
InChIKeyPXCSQUWGGPBPCF-UHFFFAOYSA-N
MW424.41 g/mol
LogP4.50
Rot. Bonds5

About 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid

6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (PubChem CID 169451944) has the molecular formula C21H18F2N6O2 and a molecular weight of 424.41 g/mol. Its IUPAC name is 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
PubChem CID169451944
Molecular FormulaC21H18F2N6O2
Molecular Weight424.41 g/mol
Exact Mass424.15
IUPAC Name6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)O)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C21H18F2N6O2/c1-10(2)29-11(3)26-19-14(22)6-13(7-16(19)29)18-15(23)9-25-21(28-18)27-17-5-4-12(8-24-17)20(30)31/h4-10H,1-3H3,(H,30,31)(H,24,25,27,28)
InChIKeyPXCSQUWGGPBPCF-UHFFFAOYSA-N
XLogP4.50
TPSA105.82 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.41
LogP ≤ 54.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid with MolForge

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Related Compounds

3-[(1-Methyl-1h-Pyrrolo[2,3-B]pyridin-3-Yl)amino]pyridine-4-Carboxylic Acid
CID 76283751
6-(7-Fluoro-6-pyridin-4-ylbenzimidazol-1-yl)pyridine-3-carboxamide
CID 146315904
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
(R)-5-chloro-6-(3-methyl-4-(6-(trifluoromethyl)-4-(3,4,5-trifluorophenyl)-1H-benzo[d]imidazol-2-yl)piperazin-1-yl)nicotinic acid
CID 11649876
4-[(2-Chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
CID 16746121
6-{2-[2-(4-Chloro-phenyl)-5,6-difluoro-benzoimidazol-1-yl]-2-cyclohexyl-acetylamino}-nicotinic acid
CID 44198732
1-Cyclohexyl-2-pyridin-2-yl-1H-benzoimidazole-5-carboxylic acid
CID 491114
US10087188, Example 26
CID 121455605
US10087188, Example 23
CID 121455635
US10087188, Example 24
CID 121455749
US11351170, Example 6
CID 142530341

Frequently Asked Questions

What is the IUPAC name of 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The IUPAC name of 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid (CID 169451944) is 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid is Cc1nc2c(F)cc(-c3nc(Nc4ccc(C(=O)O)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
The InChIKey is PXCSQUWGGPBPCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18F2N6O2/c1-10(2)29-11(3)26-19-14(22)6-13(7-16(19)29)18-15(23)9-25-21(28-18)27-17-5-4-12(8-24-17)20(30)31/h4-10H,1-3H3,(H,30,31)(H,24,25,27,28).
What are the key properties of 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid?
6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid has a molecular weight of 424.41 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]pyridine-3-carboxylic acid is sourced from PubChem (CID 169451944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).