6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile

C27H26BrN9O2 — CID 156513918

IUPAC6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile
SMILESCC1C(=O)N(C)CCN1C(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(C#N)c5ncccc5c4)c3n2)C1
InChIInChI=1S/C27H26BrN9O2/c1-15-25(38)35(2)8-9-36(15)26(39)17-5-6-19(10-17)32-27-31-14-21-23(28)34-37(24(21)33-27)20-11-16-4-3-7-30-22(16)18(12-20)13-29/h3-4,7,11-12,14-15,17,19H,5-6,8-10H2,1-2H3,(H,31,32,33)/t15?,17-,19-/m1/s1
InChIKeyZZYBIPJABSFANN-GERZZCHPSA-N
MW588.47 g/mol
LogP3.27
Rot. Bonds4

About 6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile

6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile (PubChem CID 156513918) has the molecular formula C27H26BrN9O2 and a molecular weight of 588.47 g/mol. Its IUPAC name is 6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile.

Molecular Properties

Compound Name6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile
PubChem CID156513918
Molecular FormulaC27H26BrN9O2
Molecular Weight588.47 g/mol
Exact Mass587.14
IUPAC Name6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile
SMILESCC1C(=O)N(C)CCN1C(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(C#N)c5ncccc5c4)c3n2)C1
InChIInChI=1S/C27H26BrN9O2/c1-15-25(38)35(2)8-9-36(15)26(39)17-5-6-19(10-17)32-27-31-14-21-23(28)34-37(24(21)33-27)20-11-16-4-3-7-30-22(16)18(12-20)13-29/h3-4,7,11-12,14-15,17,19H,5-6,8-10H2,1-2H3,(H,31,32,33)/t15?,17-,19-/m1/s1
InChIKeyZZYBIPJABSFANN-GERZZCHPSA-N
XLogP3.27
TPSA132.93 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.47
LogP ≤ 53.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile with MolForge

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Related Compounds

6-[3-bromo-6-[[(1R,3R)-3-[4-(2-hydroxyacetyl)piperazine-1-carbonyl]cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile
CID 152610600
1-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]azetidine-3-carbonitrile
CID 151119257
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone
CID 156513911
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 153291720
(8aS)-2-[(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1,3,4,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-6-one
CID 150215804
4-[(1R,3R)-3-[[3-bromo-1-(8-chloro-1,7-naphthyridin-3-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]cyclopentanecarbonyl]-1-methylpiperazin-2-one
CID 150030080
trans-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide
CID 150685705
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-piperazin-1-ylmethanone
CID 149273168
1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone
CID 150716455
(5S,8R)-8-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-2-azaspiro[4.4]nonan-1-one
CID 153210395
cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide
CID 151399375
trans-(1S,3R)-3-[[1-[8-(2-aminoethyl)quinolin-6-yl]-3-bromopyrazolo[3,4-d]pyrimidin-6-yl]amino]-1-methylcyclopentane-1-carboxylic acid
CID 151436847

Frequently Asked Questions

What is the IUPAC name of 6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile?
The IUPAC name of 6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile (CID 156513918) is 6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile.
What is the SMILES notation for 6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile?
The canonical SMILES for 6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile is CC1C(=O)N(C)CCN1C(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(C#N)c5ncccc5c4)c3n2)C1.
What is the InChIKey of 6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile?
The InChIKey is ZZYBIPJABSFANN-GERZZCHPSA-N. The full InChI is InChI=1S/C27H26BrN9O2/c1-15-25(38)35(2)8-9-36(15)26(39)17-5-6-19(10-17)32-27-31-14-21-23(28)34-37(24(21)33-27)20-11-16-4-3-7-30-22(16)18(12-20)13-29/h3-4,7,11-12,14-15,17,19H,5-6,8-10H2,1-2H3,(H,31,32,33)/t15?,17-,19-/m1/s1.
What are the key properties of 6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile?
6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile has a molecular weight of 588.47 g/mol, XLogP of 3.27, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[3-bromo-6-[[(1R,3R)-3-(2,4-dimethyl-3-oxopiperazine-1-carbonyl)cyclopentyl]amino]pyrazolo[3,4-d]pyrimidin-1-yl]quinoline-8-carbonitrile is sourced from PubChem (CID 156513918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).