1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one

C20H22N6O3 — CID 121354301

IUPAC1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H22N6O3/c1-4-16(27)25-8-12(9-25)10-26-20-17(19(21)22-11-23-20)18(24-26)13-5-14(28-2)7-15(6-13)29-3/h4-7,11-12H,1,8-10H2,2-3H3,(H2,21,22,23)
InChIKeyLMZYDQKZHDRDQF-UHFFFAOYSA-N
MW394.44 g/mol
LogP1.74
Rot. Bonds6

About 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one

1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one (PubChem CID 121354301) has the molecular formula C20H22N6O3 and a molecular weight of 394.44 g/mol. Its IUPAC name is 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one
PubChem CID121354301
Molecular FormulaC20H22N6O3
Molecular Weight394.44 g/mol
Exact Mass394.18
IUPAC Name1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C20H22N6O3/c1-4-16(27)25-8-12(9-25)10-26-20-17(19(21)22-11-23-20)18(24-26)13-5-14(28-2)7-15(6-13)29-3/h4-7,11-12H,1,8-10H2,2-3H3,(H2,21,22,23)
InChIKeyLMZYDQKZHDRDQF-UHFFFAOYSA-N
XLogP1.74
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.44
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The IUPAC name of 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one (CID 121354301) is 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The canonical SMILES for 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1.
What is the InChIKey of 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
The InChIKey is LMZYDQKZHDRDQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N6O3/c1-4-16(27)25-8-12(9-25)10-26-20-17(19(21)22-11-23-20)18(24-26)13-5-14(28-2)7-15(6-13)29-3/h4-7,11-12H,1,8-10H2,2-3H3,(H2,21,22,23).
What are the key properties of 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one?
1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one has a molecular weight of 394.44 g/mol, XLogP of 1.74, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]azetidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121354301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).