(E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide

C20H20N6O — CID 71537605

IUPAC(E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2n[nH]c(N)c2c1
InChIInChI=1S/C20H20N6O/c1-25(12-15-10-14-5-3-4-6-17(14)26(15)2)18(27)8-7-13-9-16-19(21)23-24-20(16)22-11-13/h3-11H,12H2,1-2H3,(H3,21,22,23,24)/b8-7+
InChIKeyHJVGAYFKRZRYKU-BQYQJAHWSA-N
MW360.42 g/mol
LogP2.70
Rot. Bonds4

About (E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide

(E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide (PubChem CID 71537605) has the molecular formula C20H20N6O and a molecular weight of 360.42 g/mol. Its IUPAC name is (E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
PubChem CID71537605
Molecular FormulaC20H20N6O
Molecular Weight360.42 g/mol
Exact Mass360.17
IUPAC Name(E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
SMILESCN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2n[nH]c(N)c2c1
InChIInChI=1S/C20H20N6O/c1-25(12-15-10-14-5-3-4-6-17(14)26(15)2)18(27)8-7-13-9-16-19(21)23-24-20(16)22-11-13/h3-11H,12H2,1-2H3,(H3,21,22,23,24)/b8-7+
InChIKeyHJVGAYFKRZRYKU-BQYQJAHWSA-N
XLogP2.70
TPSA92.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.42
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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 (E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide (CID 71537605) is (E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide is CN(Cc1cc2ccccc2n1C)C(=O)/C=C/c1cnc2n[nH]c(N)c2c1.
What is the InChIKey of (E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
The InChIKey is HJVGAYFKRZRYKU-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H20N6O/c1-25(12-15-10-14-5-3-4-6-17(14)26(15)2)18(27)8-7-13-9-16-19(21)23-24-20(16)22-11-13/h3-11H,12H2,1-2H3,(H3,21,22,23,24)/b8-7+.
What are the key properties of (E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide?
(E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide has a molecular weight of 360.42 g/mol, XLogP of 2.70, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-amino-2H-pyrazolo[3,4-b]pyridin-5-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide is sourced from PubChem (CID 71537605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).