3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid

C23H21FN6O3 — CID 164905765

IUPAC3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C23H21FN6O3/c1-13-16(24)9-14(23(31)32)10-17(13)29-21-15(5-4-7-25-21)19-20-22(27-11-26-19)30(12-28-20)18-6-2-3-8-33-18/h4-5,7,9-12,18H,2-3,6,8H2,1H3,(H,25,29)(H,31,32)
InChIKeyXKWUFWGUNKBJLF-UHFFFAOYSA-N
MW448.46 g/mol
LogP4.48
Rot. Bonds5

About 3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid

3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid (PubChem CID 164905765) has the molecular formula C23H21FN6O3 and a molecular weight of 448.46 g/mol. Its IUPAC name is 3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid.

Molecular Properties

Compound Name3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid
PubChem CID164905765
Molecular FormulaC23H21FN6O3
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid
SMILESCc1c(F)cc(C(=O)O)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1
InChIInChI=1S/C23H21FN6O3/c1-13-16(24)9-14(23(31)32)10-17(13)29-21-15(5-4-7-25-21)19-20-22(27-11-26-19)30(12-28-20)18-6-2-3-8-33-18/h4-5,7,9-12,18H,2-3,6,8H2,1H3,(H,25,29)(H,31,32)
InChIKeyXKWUFWGUNKBJLF-UHFFFAOYSA-N
XLogP4.48
TPSA115.05 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.46
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid with MolForge

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Launch Full Analysis

Related Compounds

N-[3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905662
5-fluoro-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 164905397
3-(2-cyanopropan-2-yl)-N-[4-fluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]benzamide
CID 164905528
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-5-methylfuran-2-sulfonamide
CID 86702969
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]cyclohexanesulfonamide
CID 86702954
5-chloro-4-cyano-N-[4-methyl-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]pyridine-2-carboxamide
CID 164905866
2-chloro-4-fluoro-3-N-[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]-1-N-propylsulfanylbenzene-1,3-diamine
CID 137483393
tert-butyl 3-[[4-methyl-3-[[3-[9-[(2S)-oxan-2-yl]purin-6-yl]-2-pyridinyl]amino]phenyl]carbamoyl]indole-1-carboxylate
CID 170168217
2-methyl-2-[3-[2-[6-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]-3-pyridinyl]ethynyl]phenyl]propanenitrile
CID 164905669
2-fluoro-N-[3-fluoro-4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
CID 71578304
2-fluoro-N-[4-[[9-(oxan-2-yl)purin-6-yl]amino]phenyl]pyridine-3-carboxamide
CID 71578226
N-[2,4-difluoro-3-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]phenyl]-1-(2-nitrophenyl)methanesulfonamide
CID 86702952

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid?
The IUPAC name of 3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid (CID 164905765) is 3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid.
What is the SMILES notation for 3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid?
The canonical SMILES for 3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid is Cc1c(F)cc(C(=O)O)cc1Nc1ncccc1-c1ncnc2c1ncn2C1CCCCO1.
What is the InChIKey of 3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid?
The InChIKey is XKWUFWGUNKBJLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN6O3/c1-13-16(24)9-14(23(31)32)10-17(13)29-21-15(5-4-7-25-21)19-20-22(27-11-26-19)30(12-28-20)18-6-2-3-8-33-18/h4-5,7,9-12,18H,2-3,6,8H2,1H3,(H,25,29)(H,31,32).
What are the key properties of 3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid?
3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid has a molecular weight of 448.46 g/mol, XLogP of 4.48, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4-methyl-5-[[3-[9-(oxan-2-yl)purin-6-yl]-2-pyridinyl]amino]benzoic acid is sourced from PubChem (CID 164905765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).