1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone

C26H27BrN8O3 — CID 150716455

IUPAC1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(C(=O)[C@@H]2CC[C@@H](Nc3ncc4c(Br)nn(-c5ccc6ncccc6c5)c4n3)C2)CC1
InChIInChI=1S/C26H27BrN8O3/c27-23-20-14-29-26(31-24(20)35(32-23)19-5-6-21-16(13-19)2-1-7-28-21)30-18-4-3-17(12-18)25(38)34-10-8-33(9-11-34)22(37)15-36/h1-2,5-7,13-14,17-18,36H,3-4,8-12,15H2,(H,29,30,31)/t17-,18-/m1/s1
InChIKeyJOYZCXSHBFZJPH-QZTJIDSGSA-N
MW579.46 g/mol
LogP2.37
Rot. Bonds5

About 1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone

1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone (PubChem CID 150716455) has the molecular formula C26H27BrN8O3 and a molecular weight of 579.46 g/mol. Its IUPAC name is 1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone.

Molecular Properties

Compound Name1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone
PubChem CID150716455
Molecular FormulaC26H27BrN8O3
Molecular Weight579.46 g/mol
Exact Mass578.14
IUPAC Name1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone
SMILESO=C(CO)N1CCN(C(=O)[C@@H]2CC[C@@H](Nc3ncc4c(Br)nn(-c5ccc6ncccc6c5)c4n3)C2)CC1
InChIInChI=1S/C26H27BrN8O3/c27-23-20-14-29-26(31-24(20)35(32-23)19-5-6-21-16(13-19)2-1-7-28-21)30-18-4-3-17(12-18)25(38)34-10-8-33(9-11-34)22(37)15-36/h1-2,5-7,13-14,17-18,36H,3-4,8-12,15H2,(H,29,30,31)/t17-,18-/m1/s1
InChIKeyJOYZCXSHBFZJPH-QZTJIDSGSA-N
XLogP2.37
TPSA129.37 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.46
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone with MolForge

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Related Compounds

[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-piperazin-1-ylmethanone
CID 149273168
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
[(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
cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide
CID 151399375
(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
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
trans-(1R,3R)-3-[(3-bromo-1-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 151645480
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-isoquinolin-7-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 151572449
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
trans-(1R,3R)-3-[[3-bromo-1-(4-pyridin-3-ylphenyl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(1,1-dihydroxythian-4-yl)cyclopentane-1-carboxamide
CID 156513928

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone?
The IUPAC name of 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) is 1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone.
What is the SMILES notation for 1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone?
The canonical SMILES for 1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone is O=C(CO)N1CCN(C(=O)[C@@H]2CC[C@@H](Nc3ncc4c(Br)nn(-c5ccc6ncccc6c5)c4n3)C2)CC1.
What is the InChIKey of 1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone?
The InChIKey is JOYZCXSHBFZJPH-QZTJIDSGSA-N. The full InChI is InChI=1S/C26H27BrN8O3/c27-23-20-14-29-26(31-24(20)35(32-23)19-5-6-21-16(13-19)2-1-7-28-21)30-18-4-3-17(12-18)25(38)34-10-8-33(9-11-34)22(37)15-36/h1-2,5-7,13-14,17-18,36H,3-4,8-12,15H2,(H,29,30,31)/t17-,18-/m1/s1.
What are the key properties of 1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone?
1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone has a molecular weight of 579.46 g/mol, XLogP of 2.37, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentanecarbonyl]piperazin-1-yl]-2-hydroxyethanone is sourced from PubChem (CID 150716455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).