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

C24H28BrN9OS — CID 151929313

IUPACcis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[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(CCN)c4)c3n2)C1
InChIInChI=1S/C24H28BrN9OS/c1-13-31-32-21(36-13)17-5-4-16(10-14(17)7-9-26)34-20-18(19(25)33-34)12-28-23(30-20)29-15-6-8-24(2,11-15)22(35)27-3/h4-5,10,12,15H,6-9,11,26H2,1-3H3,(H,27,35)(H,28,29,30)/t15-,24-/m1/s1
InChIKeySYLFBBHVQXOAKZ-OYLFLEFRSA-N
MW570.52 g/mol
LogP3.62
Rot. Bonds7

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

cis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (PubChem CID 151929313) has the molecular formula C24H28BrN9OS and a molecular weight of 570.52 g/mol. Its IUPAC name is cis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.

Molecular Properties

Compound Namecis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
PubChem CID151929313
Molecular FormulaC24H28BrN9OS
Molecular Weight570.52 g/mol
Exact Mass569.13
IUPAC Namecis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[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(CCN)c4)c3n2)C1
InChIInChI=1S/C24H28BrN9OS/c1-13-31-32-21(36-13)17-5-4-16(10-14(17)7-9-26)34-20-18(19(25)33-34)12-28-23(30-20)29-15-6-8-24(2,11-15)22(35)27-3/h4-5,10,12,15H,6-9,11,26H2,1-3H3,(H,27,35)(H,28,29,30)/t15-,24-/m1/s1
InChIKeySYLFBBHVQXOAKZ-OYLFLEFRSA-N
XLogP3.62
TPSA136.53 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.52
LogP ≤ 53.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze cis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[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-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The IUPAC name of cis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide (CID 151929313) is cis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide.
What is the SMILES notation for cis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The canonical SMILES for cis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[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(CCN)c4)c3n2)C1.
What is the InChIKey of cis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
The InChIKey is SYLFBBHVQXOAKZ-OYLFLEFRSA-N. The full InChI is InChI=1S/C24H28BrN9OS/c1-13-31-32-21(36-13)17-5-4-16(10-14(17)7-9-26)34-20-18(19(25)33-34)12-28-23(30-20)29-15-6-8-24(2,11-15)22(35)27-3/h4-5,10,12,15H,6-9,11,26H2,1-3H3,(H,27,35)(H,28,29,30)/t15-,24-/m1/s1.
What are the key properties of cis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide?
cis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide has a molecular weight of 570.52 g/mol, XLogP of 3.62, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for cis-(1R,3R)-3-[[1-[3-(2-aminoethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide is sourced from PubChem (CID 151929313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).