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

C25H29BrN8O3S2 — CID 150994886

IUPACcis-(1R,3R)-3-[[3-bromo-1-[3-(2-methylsulfonylethyl)-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(CCS(C)(=O)=O)c4)c3n2)C1
InChIInChI=1S/C25H29BrN8O3S2/c1-14-31-32-22(38-14)18-6-5-17(11-15(18)8-10-39(4,36)37)34-21-19(20(26)33-34)13-28-24(30-21)29-16-7-9-25(2,12-16)23(35)27-3/h5-6,11,13,16H,7-10,12H2,1-4H3,(H,27,35)(H,28,29,30)/t16-,25-/m1/s1
InChIKeyLSWRRAICGUIZHV-PUAOIOHZSA-N
MW633.60 g/mol
LogP3.71
Rot. Bonds8

About cis-(1R,3R)-3-[[3-bromo-1-[3-(2-methylsulfonylethyl)-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-(2-methylsulfonylethyl)-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 150994886) has the molecular formula C25H29BrN8O3S2 and a molecular weight of 633.60 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[3-bromo-1-[3-(2-methylsulfonylethyl)-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-(2-methylsulfonylethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
PubChem CID150994886
Molecular FormulaC25H29BrN8O3S2
Molecular Weight633.60 g/mol
Exact Mass632.10
IUPAC Namecis-(1R,3R)-3-[[3-bromo-1-[3-(2-methylsulfonylethyl)-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(CCS(C)(=O)=O)c4)c3n2)C1
InChIInChI=1S/C25H29BrN8O3S2/c1-14-31-32-22(38-14)18-6-5-17(11-15(18)8-10-39(4,36)37)34-21-19(20(26)33-34)13-28-24(30-21)29-16-7-9-25(2,12-16)23(35)27-3/h5-6,11,13,16H,7-10,12H2,1-4H3,(H,27,35)(H,28,29,30)/t16-,25-/m1/s1
InChIKeyLSWRRAICGUIZHV-PUAOIOHZSA-N
XLogP3.71
TPSA144.65 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.60
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze cis-(1R,3R)-3-[[3-bromo-1-[3-(2-methylsulfonylethyl)-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-(2-methylsulfonylethyl)-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-(2-methylsulfonylethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 150994886) is cis-(1R,3R)-3-[[3-bromo-1-[3-(2-methylsulfonylethyl)-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-(2-methylsulfonylethyl)-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-(2-methylsulfonylethyl)-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(CCS(C)(=O)=O)c4)c3n2)C1.
What is the InChIKey of cis-(1R,3R)-3-[[3-bromo-1-[3-(2-methylsulfonylethyl)-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 LSWRRAICGUIZHV-PUAOIOHZSA-N. The full InChI is InChI=1S/C25H29BrN8O3S2/c1-14-31-32-22(38-14)18-6-5-17(11-15(18)8-10-39(4,36)37)34-21-19(20(26)33-34)13-28-24(30-21)29-16-7-9-25(2,12-16)23(35)27-3/h5-6,11,13,16H,7-10,12H2,1-4H3,(H,27,35)(H,28,29,30)/t16-,25-/m1/s1.
What are the key properties of cis-(1R,3R)-3-[[3-bromo-1-[3-(2-methylsulfonylethyl)-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-(2-methylsulfonylethyl)-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 633.60 g/mol, XLogP of 3.71, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[[3-bromo-1-[3-(2-methylsulfonylethyl)-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 150994886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).