(2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid

C20H22BrFN4O4S — CID 170142061

IUPAC(2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1Cc2ccc(-c3nc(NC4CCCCC4F)ncc3Br)cc2S1(=O)=O
InChIInChI=1S/C20H22BrFN4O4S/c1-11(19(27)28)26-10-13-7-6-12(8-17(13)31(26,29)30)18-14(21)9-23-20(25-18)24-16-5-3-2-4-15(16)22/h6-9,11,15-16H,2-5,10H2,1H3,(H,27,28)(H,23,24,25)/t11-,15?,16?/m1/s1
InChIKeyIDPLNDJFGQSTQS-VHWKEVPUSA-N
MW513.39 g/mol
LogP3.58
Rot. Bonds5

About (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid

(2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid (PubChem CID 170142061) has the molecular formula C20H22BrFN4O4S and a molecular weight of 513.39 g/mol. Its IUPAC name is (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid.

Molecular Properties

Compound Name(2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid
PubChem CID170142061
Molecular FormulaC20H22BrFN4O4S
Molecular Weight513.39 g/mol
Exact Mass512.05
IUPAC Name(2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid
SMILESC[C@H](C(=O)O)N1Cc2ccc(-c3nc(NC4CCCCC4F)ncc3Br)cc2S1(=O)=O
InChIInChI=1S/C20H22BrFN4O4S/c1-11(19(27)28)26-10-13-7-6-12(8-17(13)31(26,29)30)18-14(21)9-23-20(25-18)24-16-5-3-2-4-15(16)22/h6-9,11,15-16H,2-5,10H2,1H3,(H,27,28)(H,23,24,25)/t11-,15?,16?/m1/s1
InChIKeyIDPLNDJFGQSTQS-VHWKEVPUSA-N
XLogP3.58
TPSA112.49 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.39
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid?
The IUPAC name of (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid (CID 170142061) is (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid.
What is the SMILES notation for (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid?
The canonical SMILES for (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid is C[C@H](C(=O)O)N1Cc2ccc(-c3nc(NC4CCCCC4F)ncc3Br)cc2S1(=O)=O.
What is the InChIKey of (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid?
The InChIKey is IDPLNDJFGQSTQS-VHWKEVPUSA-N. The full InChI is InChI=1S/C20H22BrFN4O4S/c1-11(19(27)28)26-10-13-7-6-12(8-17(13)31(26,29)30)18-14(21)9-23-20(25-18)24-16-5-3-2-4-15(16)22/h6-9,11,15-16H,2-5,10H2,1H3,(H,27,28)(H,23,24,25)/t11-,15?,16?/m1/s1.
What are the key properties of (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid?
(2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid has a molecular weight of 513.39 g/mol, XLogP of 3.58, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[6-[5-bromo-2-[(2-fluorocyclohexyl)amino]pyrimidin-4-yl]-1,1-dioxo-3H-1,2-benzothiazol-2-yl]propanoic acid is sourced from PubChem (CID 170142061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).