(3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid

C19H17BrN8O2S — CID 156513917

IUPAC(3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCc1nnc(-c2ccc(-n3nc(Br)c4cnc(N[C@@H]5CCN(C(=O)O)C5)nc43)cc2)s1
InChIInChI=1S/C19H17BrN8O2S/c1-10-24-25-17(31-10)11-2-4-13(5-3-11)28-16-14(15(20)26-28)8-21-18(23-16)22-12-6-7-27(9-12)19(29)30/h2-5,8,12H,6-7,9H2,1H3,(H,29,30)(H,21,22,23)/t12-/m1/s1
InChIKeyQSFOQEIAHIUHHH-GFCCVEGCSA-N
MW501.37 g/mol
LogP3.57
Rot. Bonds4

About (3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid

(3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid (PubChem CID 156513917) has the molecular formula C19H17BrN8O2S and a molecular weight of 501.37 g/mol. Its IUPAC name is (3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid.

Molecular Properties

Compound Name(3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid
PubChem CID156513917
Molecular FormulaC19H17BrN8O2S
Molecular Weight501.37 g/mol
Exact Mass500.04
IUPAC Name(3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid
SMILESCc1nnc(-c2ccc(-n3nc(Br)c4cnc(N[C@@H]5CCN(C(=O)O)C5)nc43)cc2)s1
InChIInChI=1S/C19H17BrN8O2S/c1-10-24-25-17(31-10)11-2-4-13(5-3-11)28-16-14(15(20)26-28)8-21-18(23-16)22-12-6-7-27(9-12)19(29)30/h2-5,8,12H,6-7,9H2,1H3,(H,29,30)(H,21,22,23)/t12-/m1/s1
InChIKeyQSFOQEIAHIUHHH-GFCCVEGCSA-N
XLogP3.57
TPSA121.95 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.37
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

[(1R,3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentyl]-pyrrolidin-1-ylmethanone
CID 151159354
(3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide
CID 150940055
3-[5-[3-bromo-6-[[(1R,3R)-3-methyl-3-(methylcarbamoyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanoic acid
CID 150267181
4-[(1R,3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]piperazin-2-one
CID 147435383
cis-(1R,3R)-3-[[3-bromo-1-[3-(2-cyanoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-cyano-N-methylcyclopentane-1-carboxamide
CID 151110543
3-[5-[3-bromo-6-[[(1R,3R)-3-(piperazine-1-carbonyl)-3-propan-2-ylcyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]-2-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]propanenitrile
CID 150104835
trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 151645480
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-piperazin-1-ylmethanone
CID 149273168
trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide
CID 156513928
N-[4-[3-bromo-6-[[(1R,3R)-3-methyl-3-(methylcarbamoyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]phenyl]-1,2-oxazole-5-carboxamide
CID 153291706
trans-(1R,3R)-3-[(3-bromo-1-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 151572449
(3R)-3-[(5-cyano-4-methoxypyrimidin-2-yl)amino]pyrrolidine-1-carboxylic acid
CID 175107921

Frequently Asked Questions

What is the IUPAC name of (3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid?
The IUPAC name of (3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid (CID 156513917) is (3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid.
What is the SMILES notation for (3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid?
The canonical SMILES for (3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid is Cc1nnc(-c2ccc(-n3nc(Br)c4cnc(N[C@@H]5CCN(C(=O)O)C5)nc43)cc2)s1.
What is the InChIKey of (3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid?
The InChIKey is QSFOQEIAHIUHHH-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H17BrN8O2S/c1-10-24-25-17(31-10)11-2-4-13(5-3-11)28-16-14(15(20)26-28)8-21-18(23-16)22-12-6-7-27(9-12)19(29)30/h2-5,8,12H,6-7,9H2,1H3,(H,29,30)(H,21,22,23)/t12-/m1/s1.
What are the key properties of (3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid?
(3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid has a molecular weight of 501.37 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-3-[[3-bromo-1-[4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]pyrrolidine-1-carboxylic acid is sourced from PubChem (CID 156513917), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).