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

C22H28ClFN6O — CID 137459712

IUPAC1-[2-[5-chloro-2-ethoxy-4-fluoro-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1c(CCn2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C(C)C)C1
InChIInChI=1S/C22H28ClFN6O/c1-5-31-20-14(6-7-30-22-17(13(4)28-30)21(25)26-11-27-22)8-16(23)19(24)18(20)15-9-29(10-15)12(2)3/h8,11-12,15H,5-7,9-10H2,1-4H3,(H2,25,26,27)
InChIKeyKVWDKRNQWUNGEE-UHFFFAOYSA-N
MW446.96 g/mol
LogP3.96
Rot. Bonds7

About 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

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 (PubChem CID 137459712) has the molecular formula C22H28ClFN6O and a molecular weight of 446.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[2-[5-chloro-2-ethoxy-4-fluoro-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID137459712
Molecular FormulaC22H28ClFN6O
Molecular Weight446.96 g/mol
Exact Mass446.20
IUPAC Name1-[2-[5-chloro-2-ethoxy-4-fluoro-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCCOc1c(CCn2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C(C)C)C1
InChIInChI=1S/C22H28ClFN6O/c1-5-31-20-14(6-7-30-22-17(13(4)28-30)21(25)26-11-27-22)8-16(23)19(24)18(20)15-9-29(10-15)12(2)3/h8,11-12,15H,5-7,9-10H2,1-4H3,(H2,25,26,27)
InChIKeyKVWDKRNQWUNGEE-UHFFFAOYSA-N
XLogP3.96
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

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
(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
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-methylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
CID 89425144
1-[1-[5-chloro-4-fluoro-2-methoxy-3-(1-propan-2-ylazetidin-3-yl)phenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine;bis(2,2,2-trifluoroacetic acid)
CID 89420684
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
1-[3-[5-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-3-chloro-2-fluoro-6-methoxyphenyl]azetidin-1-yl]propan-2-ol
CID 89423276
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
4-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-(1-tert-butylazetidin-3-yl)-6-chloro-3-ethoxybenzonitrile
CID 89423166
2-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]ethanol;bis(2,2,2-trifluoroacetic acid)
CID 89420813
(2R)-1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-ethoxy-6-methylphenyl]azetidin-1-yl]propan-2-ol
CID 89420920
1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-chloro-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-ol
CID 172746573

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOc1c(CCn2nc(C)c3c(N)ncnc32)cc(Cl)c(F)c1C1CN(C(C)C)C1.
What is the InChIKey of 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?
The InChIKey is KVWDKRNQWUNGEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN6O/c1-5-31-20-14(6-7-30-22-17(13(4)28-30)21(25)26-11-27-22)8-16(23)19(24)18(20)15-9-29(10-15)12(2)3/h8,11-12,15H,5-7,9-10H2,1-4H3,(H2,25,26,27).
What are the key properties of 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?
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 has a molecular weight of 446.96 g/mol, XLogP of 3.96, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 137459712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).