(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

C24H27BrN8O3S2 — CID 150940055

IUPAC(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
SMILESCNC(=O)C1(CCS(C)(=O)=O)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)cc4)c3n2)C1
InChIInChI=1S/C24H27BrN8O3S2/c1-14-30-31-21(37-14)15-4-6-17(7-5-15)33-20-18(19(25)32-33)13-27-23(29-20)28-16-8-9-24(12-16,22(34)26-2)10-11-38(3,35)36/h4-7,13,16H,8-12H2,1-3H3,(H,26,34)(H,27,28,29)/t16-,24?/m1/s1
InChIKeyLHVSYUCBPJIMEB-YAOANENCSA-N
MW619.57 g/mol
LogP3.54
Rot. Bonds8

About (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

(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 (PubChem CID 150940055) has the molecular formula C24H27BrN8O3S2 and a molecular weight of 619.57 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]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide.

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]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide
PubChem CID150940055
Molecular FormulaC24H27BrN8O3S2
Molecular Weight619.57 g/mol
Exact Mass618.08
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]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide
SMILESCNC(=O)C1(CCS(C)(=O)=O)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)cc4)c3n2)C1
InChIInChI=1S/C24H27BrN8O3S2/c1-14-30-31-21(37-14)15-4-6-17(7-5-15)33-20-18(19(25)32-33)13-27-23(29-20)28-16-8-9-24(12-16,22(34)26-2)10-11-38(3,35)36/h4-7,13,16H,8-12H2,1-3H3,(H,26,34)(H,27,28,29)/t16-,24?/m1/s1
InChIKeyLHVSYUCBPJIMEB-YAOANENCSA-N
XLogP3.54
TPSA144.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.57
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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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
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
(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
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
cis-(1R,3R)-3-[[3-bromo-1-[8-(2-methylsulfonylethyl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 153291696
cis-(1R,3R)-3-[(3-bromo-1-quinazolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-1-(2,2-difluoroethyl)-N-methylcyclopentane-1-carboxamide
CID 151528001
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
cis-(1R,3R)-3-[[3-bromo-1-[3-chloro-5-[2-(methanesulfonamido)ethyl]phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 151818998
cis-(1R,3R)-3-[[1-(2-acetamidoquinazolin-6-yl)-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 147368613
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
cis-(1R,3R)-3-[[1-[2-(azetidin-1-yl)quinazolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 150065558
cis-(1R,3R)-3-[[1-[3-(azetidin-3-yl)-5-cyanophenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 151452435

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]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide?
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]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide (CID 150940055) is (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.
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]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide?
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]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide is CNC(=O)C1(CCS(C)(=O)=O)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)cc4)c3n2)C1.
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]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide?
The InChIKey is LHVSYUCBPJIMEB-YAOANENCSA-N. The full InChI is InChI=1S/C24H27BrN8O3S2/c1-14-30-31-21(37-14)15-4-6-17(7-5-15)33-20-18(19(25)32-33)13-27-23(29-20)28-16-8-9-24(12-16,22(34)26-2)10-11-38(3,35)36/h4-7,13,16H,8-12H2,1-3H3,(H,26,34)(H,27,28,29)/t16-,24?/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]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide?
(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 has a molecular weight of 619.57 g/mol, XLogP of 3.54, 8 rotatable bonds, 2 hydrogen bond donors, and 11 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]-N-methyl-1-(2-methylsulfonylethyl)cyclopentane-1-carboxamide is sourced from PubChem (CID 150940055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).