cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

C22H22BrFN8OS — CID 150145624

IUPACcis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(F)c4)c3n2)C1
InChIInChI=1S/C22H22BrFN8OS/c1-11-29-30-19(34-11)14-5-4-13(8-16(14)24)32-18-15(17(23)31-32)10-26-21(28-18)27-12-6-7-22(2,9-12)20(33)25-3/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,25,33)(H,26,27,28)/t12-,22-/m1/s1
InChIKeyFEEPTSMFTAGCEQ-VERVWZFWSA-N
MW545.44 g/mol
LogP4.26
Rot. Bonds5

About cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide

cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 150145624) has the molecular formula C22H22BrFN8OS and a molecular weight of 545.44 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
PubChem CID150145624
Molecular FormulaC22H22BrFN8OS
Molecular Weight545.44 g/mol
Exact Mass544.08
IUPAC Namecis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(F)c4)c3n2)C1
InChIInChI=1S/C22H22BrFN8OS/c1-11-29-30-19(34-11)14-5-4-13(8-16(14)24)32-18-15(17(23)31-32)10-26-21(28-18)27-12-6-7-22(2,9-12)20(33)25-3/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,25,33)(H,26,27,28)/t12-,22-/m1/s1
InChIKeyFEEPTSMFTAGCEQ-VERVWZFWSA-N
XLogP4.26
TPSA110.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.44
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-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

Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 150145624) is cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc(-c5nnc(C)s5)c(F)c4)c3n2)C1.
What is the InChIKey of cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The InChIKey is FEEPTSMFTAGCEQ-VERVWZFWSA-N. The full InChI is InChI=1S/C22H22BrFN8OS/c1-11-29-30-19(34-11)14-5-4-13(8-16(14)24)32-18-15(17(23)31-32)10-26-21(28-18)27-12-6-7-22(2,9-12)20(33)25-3/h4-5,8,10,12H,6-7,9H2,1-3H3,(H,25,33)(H,26,27,28)/t12-,22-/m1/s1.
What are the key properties of cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 545.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[[3-bromo-1-[3-fluoro-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 150145624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).