[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone

C25H26BrN7O2 — CID 156513911

IUPAC[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC[C@H]1COCCN1C(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C25H26BrN7O2/c1-15-14-35-10-9-32(15)24(34)17-4-5-18(11-17)29-25-28-13-20-22(26)31-33(23(20)30-25)19-6-7-21-16(12-19)3-2-8-27-21/h2-3,6-8,12-13,15,17-18H,4-5,9-11,14H2,1H3,(H,28,29,30)/t15-,17+,18+/m0/s1
InChIKeyLWHZVKJXJUZECM-CGTJXYLNSA-N
MW536.43 g/mol
LogP3.95
Rot. Bonds4

About [(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone

[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone (PubChem CID 156513911) has the molecular formula C25H26BrN7O2 and a molecular weight of 536.43 g/mol. Its IUPAC name is [(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone.

Molecular Properties

Compound Name[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone
PubChem CID156513911
Molecular FormulaC25H26BrN7O2
Molecular Weight536.43 g/mol
Exact Mass535.13
IUPAC Name[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone
SMILESC[C@H]1COCCN1C(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1
InChIInChI=1S/C25H26BrN7O2/c1-15-14-35-10-9-32(15)24(34)17-4-5-18(11-17)29-25-28-13-20-22(26)31-33(23(20)30-25)19-6-7-21-16(12-19)3-2-8-27-21/h2-3,6-8,12-13,15,17-18H,4-5,9-11,14H2,1H3,(H,28,29,30)/t15-,17+,18+/m0/s1
InChIKeyLWHZVKJXJUZECM-CGTJXYLNSA-N
XLogP3.95
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.43
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone 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]-[(3R)-3-methylmorpholin-4-yl]methanone
CID 153291720
[(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
cis-(1S,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-methylcyclopentane-1-sulfonamide
CID 151399375
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-quinoxalin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]-N-(2-methoxyethyl)cyclopentane-1-carboxamide
CID 151645480
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
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
(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
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
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

Frequently Asked Questions

What is the IUPAC name of [(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The IUPAC name of [(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) is [(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone.
What is the SMILES notation for [(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The canonical SMILES for [(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone is C[C@H]1COCCN1C(=O)[C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4ccc5ncccc5c4)c3n2)C1.
What is the InChIKey of [(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
The InChIKey is LWHZVKJXJUZECM-CGTJXYLNSA-N. The full InChI is InChI=1S/C25H26BrN7O2/c1-15-14-35-10-9-32(15)24(34)17-4-5-18(11-17)29-25-28-13-20-22(26)31-33(23(20)30-25)19-6-7-21-16(12-19)3-2-8-27-21/h2-3,6-8,12-13,15,17-18H,4-5,9-11,14H2,1H3,(H,28,29,30)/t15-,17+,18+/m0/s1.
What are the key properties of [(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone?
[(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone has a molecular weight of 536.43 g/mol, XLogP of 3.95, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,3R)-3-[(3-bromo-1-quinolin-6-ylpyrazolo[3,4-d]pyrimidin-6-yl)amino]cyclopentyl]-[(3S)-3-methylmorpholin-4-yl]methanone is sourced from PubChem (CID 156513911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).