(4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one

C20H22ClFN6O2 — CID 175807292

IUPAC(4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one
SMILESCCOc1c(CCn2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIInChI=1S/C20H22ClFN6O2/c1-3-30-18-11(6-13(21)17(22)16(18)12-7-14(29)24-8-12)4-5-28-20-15(10(2)27-28)19(23)25-9-26-20/h6,9,12H,3-5,7-8H2,1-2H3,(H,24,29)(H2,23,25,26)/t12-/m0/s1
InChIKeySDXNNQCLFWJWGV-LBPRGKRZSA-N
MW432.89 g/mol
LogP2.75
Rot. Bonds6

About (4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one

(4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one (PubChem CID 175807292) has the molecular formula C20H22ClFN6O2 and a molecular weight of 432.89 g/mol. Its IUPAC name is (4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name(4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one
PubChem CID175807292
Molecular FormulaC20H22ClFN6O2
Molecular Weight432.89 g/mol
Exact Mass432.15
IUPAC Name(4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one
SMILESCCOc1c(CCn2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1
InChIInChI=1S/C20H22ClFN6O2/c1-3-30-18-11(6-13(21)17(22)16(18)12-7-14(29)24-8-12)4-5-28-20-15(10(2)27-28)19(23)25-9-26-20/h6,9,12H,3-5,7-8H2,1-2H3,(H,24,29)(H2,23,25,26)/t12-/m0/s1
InChIKeySDXNNQCLFWJWGV-LBPRGKRZSA-N
XLogP2.75
TPSA107.95 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.89
LogP ≤ 52.75
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one with MolForge

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Related Compounds

1-[2-[5-chloro-2-ethoxy-4-fluoro-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 137459712
4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one
CID 77461264
4-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one;hydrochloride
CID 122507750
4-(5-chloro-2-ethoxy-3-ethyl-6-fluorophenyl)pyrrolidin-2-one
CID 151607410
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-6-chloro-3-ethoxy-2-(5-oxopyrrolidin-3-yl)benzonitrile
CID 78320854
4-[5-chloro-2-ethoxy-6-fluoro-3-[2-(pyrido[3,2-d]pyrimidin-4-ylamino)ethyl]phenyl]pyrrolidin-2-one
CID 118577581
5-amino-1-[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl]-3-methylpyrazole-4-carbonitrile
CID 122507761
1-[2-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-(difluoromethyl)pyrazolo[3,4-d]pyrimidin-4-amine
CID 118678129
tert-butyl-[2-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethylamino]carbamic acid
CID 122507743
4-[3-[(1R)-1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]-1,3-oxazolidin-2-one
CID 134823457
[(1R)-1-[5-chloro-2-ethoxy-4-fluoro-3-[(3R)-5-oxopyrrolidin-3-yl]phenyl]ethyl] methanesulfonate
CID 122527158
[[(1S)-1-[5-chloro-2-ethoxy-4-fluoro-3-(5-oxopyrrolidin-3-yl)phenyl]ethyl]amino]carbamic acid
CID 122511227

Frequently Asked Questions

What is the IUPAC name of (4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one?
The IUPAC name of (4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one (CID 175807292) is (4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one.
What is the SMILES notation for (4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one?
The canonical SMILES for (4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one is CCOc1c(CCn2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1[C@@H]1CNC(=O)C1.
What is the InChIKey of (4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one?
The InChIKey is SDXNNQCLFWJWGV-LBPRGKRZSA-N. The full InChI is InChI=1S/C20H22ClFN6O2/c1-3-30-18-11(6-13(21)17(22)16(18)12-7-14(29)24-8-12)4-5-28-20-15(10(2)27-28)19(23)25-9-26-20/h6,9,12H,3-5,7-8H2,1-2H3,(H,24,29)(H2,23,25,26)/t12-/m0/s1.
What are the key properties of (4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one?
(4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one has a molecular weight of 432.89 g/mol, XLogP of 2.75, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-[3-[2-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-fluorophenyl]pyrrolidin-2-one is sourced from PubChem (CID 175807292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).