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

C25H29BrN8O2 — CID 151059588

IUPACcis-(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
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5c(c4)CN(C(=O)C4CNC4)C5)c3n2)C1
InChIInChI=1S/C25H29BrN8O2/c1-25(23(36)27-2)6-5-17(8-25)30-24-29-11-19-20(26)32-34(21(19)31-24)18-4-3-14-12-33(13-15(14)7-18)22(35)16-9-28-10-16/h3-4,7,11,16-17,28H,5-6,8-10,12-13H2,1-2H3,(H,27,36)(H,29,30,31)/t17-,25-/m1/s1
InChIKeyMFWLOGAARNEEDV-CRICUBBOSA-N
MW553.47 g/mol
LogP2.36
Rot. Bonds5

About 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

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 (PubChem CID 151059588) has the molecular formula C25H29BrN8O2 and a molecular weight of 553.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namecis-(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
PubChem CID151059588
Molecular FormulaC25H29BrN8O2
Molecular Weight553.47 g/mol
Exact Mass552.16
IUPAC Namecis-(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
SMILESCNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5c(c4)CN(C(=O)C4CNC4)C5)c3n2)C1
InChIInChI=1S/C25H29BrN8O2/c1-25(23(36)27-2)6-5-17(8-25)30-24-29-11-19-20(26)32-34(21(19)31-24)18-4-3-14-12-33(13-15(14)7-18)22(35)16-9-28-10-16/h3-4,7,11,16-17,28H,5-6,8-10,12-13H2,1-2H3,(H,27,36)(H,29,30,31)/t17-,25-/m1/s1
InChIKeyMFWLOGAARNEEDV-CRICUBBOSA-N
XLogP2.36
TPSA117.07 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.47
LogP ≤ 52.36
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

Gcn2-IN-7
CID 147002269
cis-(1R,3R)-3-[[3-bromo-1-[3-[2-(dimethylamino)ethyl]-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 147182823
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]-N,1-dimethylcyclopentane-1-carboxamide
CID 149573738
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
cis-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 150279663
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
trans-(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-carboxamide
CID 151341389
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
cis-(1R,3R)-3-[[3-bromo-1-[3-(2-hydroxyethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 152229282
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
1-[3-(1-m-Tolyl-1H-pyrazolo[3,4-d]pyrimidin-4-ylamino)-propyl]-pyrrolidin-2-one
CID 1829290
cis-(1R,3R)-3-[[3-bromo-1-[3-(cyanomethyl)-4-(5-methyl-1,3,4-thiadiazol-2-yl)phenyl]pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N,1-dimethylcyclopentane-1-carboxamide
CID 168282010

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CNC(=O)[C@]1(C)CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5c(c4)CN(C(=O)C4CNC4)C5)c3n2)C1.
What is the InChIKey of 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?
The InChIKey is MFWLOGAARNEEDV-CRICUBBOSA-N. The full InChI is InChI=1S/C25H29BrN8O2/c1-25(23(36)27-2)6-5-17(8-25)30-24-29-11-19-20(26)32-34(21(19)31-24)18-4-3-14-12-33(13-15(14)7-18)22(35)16-9-28-10-16/h3-4,7,11,16-17,28H,5-6,8-10,12-13H2,1-2H3,(H,27,36)(H,29,30,31)/t17-,25-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 553.47 g/mol, XLogP of 2.36, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 151059588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).