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

C22H21BrF2N8O — CID 151528001

IUPACcis-(1R,3R)-3-[(3-bromo-1-quinazolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-1-(2,2-difluoroethyl)-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(CC(F)F)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncncc5c4)c3n2)C1
InChIInChI=1S/C22H21BrF2N8O/c1-26-20(34)22(8-17(24)25)5-4-13(7-22)30-21-28-10-15-18(23)32-33(19(15)31-21)14-2-3-16-12(6-14)9-27-11-29-16/h2-3,6,9-11,13,17H,4-5,7-8H2,1H3,(H,26,34)(H,28,30,31)/t13-,22-/m1/s1
InChIKeyPVWNCEMHQJEOKV-MCMMXHMISA-N
MW531.37 g/mol
LogP3.87
Rot. Bonds6

About 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

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 (PubChem CID 151528001) has the molecular formula C22H21BrF2N8O and a molecular weight of 531.37 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(1R,3R)-3-[(3-bromo-1-quinazolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-1-(2,2-difluoroethyl)-N-methylcyclopentane-1-carboxamide
PubChem CID151528001
Molecular FormulaC22H21BrF2N8O
Molecular Weight531.37 g/mol
Exact Mass530.10
IUPAC Namecis-(1R,3R)-3-[(3-bromo-1-quinazolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-1-(2,2-difluoroethyl)-N-methylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(CC(F)F)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncncc5c4)c3n2)C1
InChIInChI=1S/C22H21BrF2N8O/c1-26-20(34)22(8-17(24)25)5-4-13(7-22)30-21-28-10-15-18(23)32-33(19(15)31-21)14-2-3-16-12(6-14)9-27-11-29-16/h2-3,6,9-11,13,17H,4-5,7-8H2,1H3,(H,26,34)(H,28,30,31)/t13-,22-/m1/s1
InChIKeyPVWNCEMHQJEOKV-MCMMXHMISA-N
XLogP3.87
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.37
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-(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-(azetidine-3-carbonyl)-1,3-dihydroisoindol-5-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 151059588
(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
cis-(1R,3R)-3-[[3-bromo-1-[8-(1-hydroxypropan-2-yl)quinolin-6-yl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 151831018
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
(3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide
CID 151955813
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-[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-[[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-[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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)[C@]1(CC(F)F)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncncc5c4)c3n2)C1.
What is the InChIKey of 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?
The InChIKey is PVWNCEMHQJEOKV-MCMMXHMISA-N. The full InChI is InChI=1S/C22H21BrF2N8O/c1-26-20(34)22(8-17(24)25)5-4-13(7-22)30-21-28-10-15-18(23)32-33(19(15)31-21)14-2-3-16-12(6-14)9-27-11-29-16/h2-3,6,9-11,13,17H,4-5,7-8H2,1H3,(H,26,34)(H,28,30,31)/t13-,22-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 531.37 g/mol, XLogP of 3.87, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151528001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).