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

C23H22BrN9OS — CID 152604730

IUPACcis-(1R,3R)-3-[[3-bromo-1-[3-cyano-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(C#N)c4)c3n2)C1
InChIInChI=1S/C23H22BrN9OS/c1-12-30-31-20(35-12)16-5-4-15(8-13(16)10-25)33-19-17(18(24)32-33)11-27-22(29-19)28-14-6-7-23(2,9-14)21(34)26-3/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,26,34)(H,27,28,29)/t14-,23-/m1/s1
InChIKeyYYGOLUAWPKSADL-QKFKETGDSA-N
MW552.46 g/mol
LogP3.99
Rot. Bonds5

About cis-(1R,3R)-3-[[3-bromo-1-[3-cyano-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-cyano-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 152604730) has the molecular formula C23H22BrN9OS and a molecular weight of 552.46 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[3-bromo-1-[3-cyano-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-cyano-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
PubChem CID152604730
Molecular FormulaC23H22BrN9OS
Molecular Weight552.46 g/mol
Exact Mass551.09
IUPAC Namecis-(1R,3R)-3-[[3-bromo-1-[3-cyano-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(C#N)c4)c3n2)C1
InChIInChI=1S/C23H22BrN9OS/c1-12-30-31-20(35-12)16-5-4-15(8-13(16)10-25)33-19-17(18(24)32-33)11-27-22(29-19)28-14-6-7-23(2,9-14)21(34)26-3/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,26,34)(H,27,28,29)/t14-,23-/m1/s1
InChIKeyYYGOLUAWPKSADL-QKFKETGDSA-N
XLogP3.99
TPSA134.30 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500552.46
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Analyze cis-(1R,3R)-3-[[3-bromo-1-[3-cyano-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

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Frequently Asked Questions

What is the IUPAC name of cis-(1R,3R)-3-[[3-bromo-1-[3-cyano-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-cyano-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 152604730) is cis-(1R,3R)-3-[[3-bromo-1-[3-cyano-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-cyano-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-cyano-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(C#N)c4)c3n2)C1.
What is the InChIKey of cis-(1R,3R)-3-[[3-bromo-1-[3-cyano-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 YYGOLUAWPKSADL-QKFKETGDSA-N. The full InChI is InChI=1S/C23H22BrN9OS/c1-12-30-31-20(35-12)16-5-4-15(8-13(16)10-25)33-19-17(18(24)32-33)11-27-22(29-19)28-14-6-7-23(2,9-14)21(34)26-3/h4-5,8,11,14H,6-7,9H2,1-3H3,(H,26,34)(H,27,28,29)/t14-,23-/m1/s1.
What are the key properties of cis-(1R,3R)-3-[[3-bromo-1-[3-cyano-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-cyano-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 552.46 g/mol, XLogP of 3.99, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[[3-bromo-1-[3-cyano-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 152604730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).