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

C26H21F2N7O2 — CID 149230652

IUPAC6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)O)cn5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H21F2N7O2/c1-13(2)35-14(3)32-24-18(27)8-17(9-21(24)35)23-19(28)12-31-26(34-23)33-22-7-5-15(10-30-22)20-6-4-16(11-29-20)25(36)37/h4-13H,1-3H3,(H,36,37)(H,30,31,33,34)
InChIKeyXKFRXNONMZGDOX-UHFFFAOYSA-N
MW501.50 g/mol
LogP5.56
Rot. Bonds6

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

6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid (PubChem CID 149230652) has the molecular formula C26H21F2N7O2 and a molecular weight of 501.50 g/mol. Its IUPAC name is 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid.

Molecular Properties

Compound Name6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid
PubChem CID149230652
Molecular FormulaC26H21F2N7O2
Molecular Weight501.50 g/mol
Exact Mass501.17
IUPAC Name6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid
SMILESCc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)O)cn5)cn4)ncc3F)cc2n1C(C)C
InChIInChI=1S/C26H21F2N7O2/c1-13(2)35-14(3)32-24-18(27)8-17(9-21(24)35)23-19(28)12-31-26(34-23)33-22-7-5-15(10-30-22)20-6-4-16(11-29-20)25(36)37/h4-13H,1-3H3,(H,36,37)(H,30,31,33,34)
InChIKeyXKFRXNONMZGDOX-UHFFFAOYSA-N
XLogP5.56
TPSA118.71 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.50
LogP ≤ 55.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

3-[4-(4-Methylpiperazin-1-Yl)phenyl]-9h-Pyrrolo[2,3-B:5,4-C']dipyridine-6-Carboxylic Acid
CID 58266559
4-(5-Pyridin-4-ylimidazo[4,5-b]pyridin-3-yl)benzoic acid
CID 146315981
4-{2-trans-(4-Amino-cyclohexylamino)-6-[4-(piperidine-1-carbonyl)-phenylamino]-purin-9-yl}-benzoic acid
CID 24762170
2-[5-[(2-Ethyl-4-methyl-6-pyridin-2-ylbenzimidazol-1-yl)methyl]indol-1-yl]benzoic acid
CID 127053346
4-{4-[2-(3,4-Difluoro-phenyl)-ethyl]-piperazin-1-yl}-5H-pyrimido[5,4-b]indole-8-carboxylic acid methyl ester
CID 11247947
4-[(2-Chloro-9-propan-2-ylpurin-6-yl)amino]benzoic acid
CID 16746121
4-[(3-Phenyltriazolo[4,5-d]pyrimidin-5-yl)amino]benzoic acid
CID 44448320
5-(Trifluoromethyl)-6-(8-(5-(trifluoromethyl)pyridin-2-ylamino)pyrido[2,3-b]pyrazin-3-yl)nicotinic acid
CID 49863891
2-[8-amino-3-[(6R,8aS)-3-oxo-2,5,6,7,8,8a-hexahydro-1H-indolizin-6-yl]imidazo[1,5-a]pyrazin-1-yl]-5-[[4-(trifluoromethyl)pyridin-2-yl]carbamoyl]benzoic acid
CID 76901415
4-[[5-fluoro-7-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]pyrrolo[2,3-d]pyrimidin-2-yl]amino]-N-(1-methylpiperidin-4-yl)benzamide
CID 156282979
1-Cyclohexyl-2-pyridin-2-yl-1H-benzoimidazole-5-carboxylic acid
CID 491114
US10087188, Example 26
CID 121455605

Frequently Asked Questions

What is the IUPAC name of 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid?
The IUPAC name of 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid (CID 149230652) is 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid.
What is the SMILES notation for 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid?
The canonical SMILES for 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid is Cc1nc2c(F)cc(-c3nc(Nc4ccc(-c5ccc(C(=O)O)cn5)cn4)ncc3F)cc2n1C(C)C.
What is the InChIKey of 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid?
The InChIKey is XKFRXNONMZGDOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F2N7O2/c1-13(2)35-14(3)32-24-18(27)8-17(9-21(24)35)23-19(28)12-31-26(34-23)33-22-7-5-15(10-30-22)20-6-4-16(11-29-20)25(36)37/h4-13H,1-3H3,(H,36,37)(H,30,31,33,34).
What are the key properties of 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid?
6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid has a molecular weight of 501.50 g/mol, XLogP of 5.56, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[6-[[5-fluoro-4-(7-fluoro-2-methyl-3-propan-2-ylbenzimidazol-5-yl)pyrimidin-2-yl]amino]-3-pyridinyl]pyridine-3-carboxylic acid is sourced from PubChem (CID 149230652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).