2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid

C22H27FN6O2S — CID 87535253

IUPAC2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCN1C(C)(C)CC(Nc2nc(Nc3nc4ccc(C(=O)O)cc4s3)ncc2F)CC1(C)C
InChIInChI=1S/C22H27FN6O2S/c1-21(2)9-13(10-22(3,4)29(21)5)25-17-14(23)11-24-19(27-17)28-20-26-15-7-6-12(18(30)31)8-16(15)32-20/h6-8,11,13H,9-10H2,1-5H3,(H,30,31)(H2,24,25,26,27,28)
InChIKeyRMIYZSBGXOOFAR-UHFFFAOYSA-N
MW458.56 g/mol
LogP4.73
Rot. Bonds5

About 2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid

2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid (PubChem CID 87535253) has the molecular formula C22H27FN6O2S and a molecular weight of 458.56 g/mol. Its IUPAC name is 2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid.

Molecular Properties

Compound Name2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid
PubChem CID87535253
Molecular FormulaC22H27FN6O2S
Molecular Weight458.56 g/mol
Exact Mass458.19
IUPAC Name2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid
SMILESCN1C(C)(C)CC(Nc2nc(Nc3nc4ccc(C(=O)O)cc4s3)ncc2F)CC1(C)C
InChIInChI=1S/C22H27FN6O2S/c1-21(2)9-13(10-22(3,4)29(21)5)25-17-14(23)11-24-19(27-17)28-20-26-15-7-6-12(18(30)31)8-16(15)32-20/h6-8,11,13H,9-10H2,1-5H3,(H,30,31)(H2,24,25,26,27,28)
InChIKeyRMIYZSBGXOOFAR-UHFFFAOYSA-N
XLogP4.73
TPSA103.27 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid?
The IUPAC name of 2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid (CID 87535253) is 2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid.
What is the SMILES notation for 2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid?
The canonical SMILES for 2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid is CN1C(C)(C)CC(Nc2nc(Nc3nc4ccc(C(=O)O)cc4s3)ncc2F)CC1(C)C.
What is the InChIKey of 2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid?
The InChIKey is RMIYZSBGXOOFAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN6O2S/c1-21(2)9-13(10-22(3,4)29(21)5)25-17-14(23)11-24-19(27-17)28-20-26-15-7-6-12(18(30)31)8-16(15)32-20/h6-8,11,13H,9-10H2,1-5H3,(H,30,31)(H2,24,25,26,27,28).
What are the key properties of 2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid?
2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid has a molecular weight of 458.56 g/mol, XLogP of 4.73, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-fluoro-4-[(1,2,2,6,6-pentamethylpiperidin-4-yl)amino]pyrimidin-2-yl]amino]-1,3-benzothiazole-6-carboxylic acid is sourced from PubChem (CID 87535253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).