(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

C27H26BrFN8O2 — CID 150215804

IUPAC(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
SMILESO=C([C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n2)C1)N1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C27H26BrFN8O2/c28-24-20-13-31-27(33-25(20)37(34-24)19-11-15-2-1-7-30-23(15)21(29)12-19)32-17-4-3-16(10-17)26(39)35-8-9-36-18(14-35)5-6-22(36)38/h1-2,7,11-13,16-18H,3-6,8-10,14H2,(H,31,32,33)/t16-,17-,18+/m1/s1
InChIKeyFSLLQOKQDUTISD-KURKYZTESA-N
MW593.46 g/mol
LogP3.68
Rot. Bonds4

About (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

(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 (PubChem CID 150215804) has the molecular formula C27H26BrFN8O2 and a molecular weight of 593.46 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID150215804
Molecular FormulaC27H26BrFN8O2
Molecular Weight593.46 g/mol
Exact Mass592.13
IUPAC Name(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
SMILESO=C([C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n2)C1)N1CCN2C(=O)CC[C@H]2C1
InChIInChI=1S/C27H26BrFN8O2/c28-24-20-13-31-27(33-25(20)37(34-24)19-11-15-2-1-7-30-23(15)21(29)12-19)32-17-4-3-16(10-17)26(39)35-8-9-36-18(14-35)5-6-22(36)38/h1-2,7,11-13,16-18H,3-6,8-10,14H2,(H,31,32,33)/t16-,17-,18+/m1/s1
InChIKeyFSLLQOKQDUTISD-KURKYZTESA-N
XLogP3.68
TPSA109.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500593.46
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze (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 with MolForge

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Related Compounds

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-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-[2-(2-oxoimidazolidin-1-yl)ethyl]cyclopentane-1-carboxamide
CID 150685705
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]-piperazin-1-ylmethanone
CID 149273168
(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
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
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
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
(3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2,2-difluoroethyl)-1-methylcyclopentane-1-carboxamide
CID 151955813
[(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-(1R,3R)-3-[[3-bromo-1-(8-fluoroquinolin-6-yl)pyrazolo[3,4-d]pyrimidin-6-yl]amino]-N-(2-methoxy-2-methylpropyl)-N,1-dimethylcyclopentane-1-carboxamide
CID 151223332

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C([C@@H]1CC[C@@H](Nc2ncc3c(Br)nn(-c4cc(F)c5ncccc5c4)c3n2)C1)N1CCN2C(=O)CC[C@H]2C1.
What is the InChIKey of (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?
The InChIKey is FSLLQOKQDUTISD-KURKYZTESA-N. The full InChI is InChI=1S/C27H26BrFN8O2/c28-24-20-13-31-27(33-25(20)37(34-24)19-11-15-2-1-7-30-23(15)21(29)12-19)32-17-4-3-16(10-17)26(39)35-8-9-36-18(14-35)5-6-22(36)38/h1-2,7,11-13,16-18H,3-6,8-10,14H2,(H,31,32,33)/t16-,17-,18+/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 593.46 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 150215804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).