1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

C22H28ClFN6O — CID 71509797

IUPAC1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(C)CF)C1
InChIInChI=1S/C22H28ClFN6O/c1-11(7-24)29-8-15(9-29)18-12(2)17(23)6-16(20(18)31-5)14(4)30-22-19(13(3)28-30)21(25)26-10-27-22/h6,10-11,14-15H,7-9H2,1-5H3,(H2,25,26,27)
InChIKeyBGAUCVBAAUHEDE-UHFFFAOYSA-N
MW446.96 g/mol
LogP4.05
Rot. Bonds6

About 1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine

1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (PubChem CID 71509797) has the molecular formula C22H28ClFN6O and a molecular weight of 446.96 g/mol. Its IUPAC name is 1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.

Molecular Properties

Compound Name1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
PubChem CID71509797
Molecular FormulaC22H28ClFN6O
Molecular Weight446.96 g/mol
Exact Mass446.20
IUPAC Name1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine
SMILESCOc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(C)CF)C1
InChIInChI=1S/C22H28ClFN6O/c1-11(7-24)29-8-15(9-29)18-12(2)17(23)6-16(20(18)31-5)14(4)30-22-19(13(3)28-30)21(25)26-10-27-22/h6,10-11,14-15H,7-9H2,1-5H3,(H2,25,26,27)
InChIKeyBGAUCVBAAUHEDE-UHFFFAOYSA-N
XLogP4.05
TPSA82.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.96
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The IUPAC name of 1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine (CID 71509797) is 1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine.
What is the SMILES notation for 1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The canonical SMILES for 1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is COc1c(C(C)n2nc(C)c3c(N)ncnc32)cc(Cl)c(C)c1C1CN(C(C)CF)C1.
What is the InChIKey of 1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
The InChIKey is BGAUCVBAAUHEDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28ClFN6O/c1-11(7-24)29-8-15(9-29)18-12(2)17(23)6-16(20(18)31-5)14(4)30-22-19(13(3)28-30)21(25)26-10-27-22/h6,10-11,14-15H,7-9H2,1-5H3,(H2,25,26,27).
What are the key properties of 1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine?
1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine has a molecular weight of 446.96 g/mol, XLogP of 4.05, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[5-chloro-3-[1-(1-fluoropropan-2-yl)azetidin-3-yl]-2-methoxy-4-methylphenyl]ethyl]-3-methylpyrazolo[3,4-d]pyrimidin-4-amine is sourced from PubChem (CID 71509797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).