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

C21H24N6O3 — CID 121354316

IUPAC1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H24N6O3/c1-4-17(28)26-6-5-13(10-26)11-27-21-18(20(22)23-12-24-21)19(25-27)14-7-15(29-2)9-16(8-14)30-3/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3,(H2,22,23,24)
InChIKeyZZUBLGDLIQYIIE-UHFFFAOYSA-N
MW408.46 g/mol
LogP2.13
Rot. Bonds6

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

1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one (PubChem CID 121354316) has the molecular formula C21H24N6O3 and a molecular weight of 408.46 g/mol. Its IUPAC name is 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one
PubChem CID121354316
Molecular FormulaC21H24N6O3
Molecular Weight408.46 g/mol
Exact Mass408.19
IUPAC Name1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one
SMILESC=CC(=O)N1CCC(Cn2nc(-c3cc(OC)cc(OC)c3)c3c(N)ncnc32)C1
InChIInChI=1S/C21H24N6O3/c1-4-17(28)26-6-5-13(10-26)11-27-21-18(20(22)23-12-24-21)19(25-27)14-7-15(29-2)9-16(8-14)30-3/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3,(H2,22,23,24)
InChIKeyZZUBLGDLIQYIIE-UHFFFAOYSA-N
XLogP2.13
TPSA108.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 52.13
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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one (CID 121354316) is 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-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]pyrrolidin-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]pyrrolidin-1-yl]prop-2-en-1-one is C=CC(=O)N1CCC(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]pyrrolidin-1-yl]prop-2-en-1-one?
The InChIKey is ZZUBLGDLIQYIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O3/c1-4-17(28)26-6-5-13(10-26)11-27-21-18(20(22)23-12-24-21)19(25-27)14-7-15(29-2)9-16(8-14)30-3/h4,7-9,12-13H,1,5-6,10-11H2,2-3H3,(H2,22,23,24).
What are the key properties of 1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one?
1-[3-[[4-amino-3-(3,5-dimethoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]prop-2-en-1-one has a molecular weight of 408.46 g/mol, XLogP of 2.13, 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]pyrrolidin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 121354316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).