[(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

C25H27BrN8OS — CID 151159354

IUPAC[(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
SMILESCc1nnc(-c2ccc(-n3nc(Br)c4cnc(N[C@@H]5CC[C@@](C)(C(=O)N6CCCC6)C5)nc43)cc2)s1
InChIInChI=1S/C25H27BrN8OS/c1-15-30-31-22(36-15)16-5-7-18(8-6-16)34-21-19(20(26)32-34)14-27-24(29-21)28-17-9-10-25(2,13-17)23(35)33-11-3-4-12-33/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,27,28,29)/t17-,25-/m1/s1
InChIKeyMZXVGPGKMGHDBV-CRICUBBOSA-N
MW567.52 g/mol
LogP5.00
Rot. Bonds5

About [(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

[(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 (PubChem CID 151159354) has the molecular formula C25H27BrN8OS and a molecular weight of 567.52 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID151159354
Molecular FormulaC25H27BrN8OS
Molecular Weight567.52 g/mol
Exact Mass566.12
IUPAC Name[(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
SMILESCc1nnc(-c2ccc(-n3nc(Br)c4cnc(N[C@@H]5CC[C@@](C)(C(=O)N6CCCC6)C5)nc43)cc2)s1
InChIInChI=1S/C25H27BrN8OS/c1-15-30-31-22(36-15)16-5-7-18(8-6-16)34-21-19(20(26)32-34)14-27-24(29-21)28-17-9-10-25(2,13-17)23(35)33-11-3-4-12-33/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,27,28,29)/t17-,25-/m1/s1
InChIKeyMZXVGPGKMGHDBV-CRICUBBOSA-N
XLogP5.00
TPSA101.72 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.52
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze [(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 with MolForge

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Related Compounds

(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
(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
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
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-[[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
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-(2-acetamidoquinazolin-6-yl)-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 147368613
cis-(1R,3R)-3-[[1-[2-(azetidine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 151059588
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
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
trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 151436847

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is Cc1nnc(-c2ccc(-n3nc(Br)c4cnc(N[C@@H]5CC[C@@](C)(C(=O)N6CCCC6)C5)nc43)cc2)s1.
What is the InChIKey of [(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?
The InChIKey is MZXVGPGKMGHDBV-CRICUBBOSA-N. The full InChI is InChI=1S/C25H27BrN8OS/c1-15-30-31-22(36-15)16-5-7-18(8-6-16)34-21-19(20(26)32-34)14-27-24(29-21)28-17-9-10-25(2,13-17)23(35)33-11-3-4-12-33/h5-8,14,17H,3-4,9-13H2,1-2H3,(H,27,28,29)/t17-,25-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 567.52 g/mol, XLogP of 5.00, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 151159354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).