1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one

C24H32N6O2 — CID 166776985

IUPAC1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(c2c(C)c(CC)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OC)C1
InChIInChI=1S/C24H32N6O2/c1-7-16-9-18(15(5)30-24-21(14(4)28-30)23(25)26-12-27-24)22(32-6)20(13(16)3)17-10-29(11-17)19(31)8-2/h9,12,15,17H,7-8,10-11H2,1-6H3,(H2,25,26,27)
InChIKeyTYUTZIXFEIITDW-UHFFFAOYSA-N
MW436.56 g/mol
LogP3.54
Rot. Bonds6

About 1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one

1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one (PubChem CID 166776985) has the molecular formula C24H32N6O2 and a molecular weight of 436.56 g/mol. Its IUPAC name is 1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one
PubChem CID166776985
Molecular FormulaC24H32N6O2
Molecular Weight436.56 g/mol
Exact Mass436.26
IUPAC Name1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one
SMILESCCC(=O)N1CC(c2c(C)c(CC)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OC)C1
InChIInChI=1S/C24H32N6O2/c1-7-16-9-18(15(5)30-24-21(14(4)28-30)23(25)26-12-27-24)22(32-6)20(13(16)3)17-10-29(11-17)19(31)8-2/h9,12,15,17H,7-8,10-11H2,1-6H3,(H2,25,26,27)
InChIKeyTYUTZIXFEIITDW-UHFFFAOYSA-N
XLogP3.54
TPSA99.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.56
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one?
The IUPAC name of 1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one (CID 166776985) is 1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one.
What is the SMILES notation for 1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one?
The canonical SMILES for 1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one is CCC(=O)N1CC(c2c(C)c(CC)cc(C(C)n3nc(C)c4c(N)ncnc43)c2OC)C1.
What is the InChIKey of 1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one?
The InChIKey is TYUTZIXFEIITDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N6O2/c1-7-16-9-18(15(5)30-24-21(14(4)28-30)23(25)26-12-27-24)22(32-6)20(13(16)3)17-10-29(11-17)19(31)8-2/h9,12,15,17H,7-8,10-11H2,1-6H3,(H2,25,26,27).
What are the key properties of 1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one?
1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one has a molecular weight of 436.56 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[3-[1-(4-amino-3-methylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-5-ethyl-2-methoxy-6-methylphenyl]azetidin-1-yl]propan-1-one is sourced from PubChem (CID 166776985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).