(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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Related Compounds

(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(9H-pyrido[2,3-b]indol-3-yl)prop-2-enamide
CID 71537897
(E)-3-(5-amino-7-oxo-8H-1,8-naphthyridin-3-yl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
CID 23658182
3-(6-amino-5-cyano-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
CID 66967906
N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(3-oxo-4H-pyrido[3,2-b][1,4]oxazin-7-yl)prop-2-enamide
CID 66780925
3-(6-anilino-3-pyridinyl)-N-methyl-N-[(1-methylindol-2-yl)methyl]prop-2-enamide
CID 67344688
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-(2-oxo-1,5-dihydropyrido[2,3-e][1,4]oxazepin-7-yl)prop-2-enamide;hydrochloride
CID 23658178
(E)-N-methyl-N-[(1-methylindol-2-yl)methyl]-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
CID 66966421
N-methyl-N-[(1-methylindol-2-yl)methyl]-3-[(7S)-8-oxo-3,9,11-triazatricyclo[8.4.0.03,7]tetradeca-1(10),11,13-trien-13-yl]prop-2-enamide
CID 66966428
N-[5-[3-[methyl-[(1-methylindol-2-yl)methyl]amino]-3-oxoprop-1-enyl]-2-pyridinyl]-4-(4-methylpiperazin-1-yl)-4-oxobutanamide
CID 66966941
3-(6-amino-3-pyridinyl)-N-[(4,6-dichloro-1-methylindol-2-yl)methyl]-N-methylprop-2-enamide
CID 66780792
3-(2-aminopyrimidin-5-yl)-N-[(1,2-dimethylindol-3-yl)methyl]-N-methylprop-2-enamide
CID 66780861
N-methyl-3-(4-methyl-2-oxo-3,5-dihydro-1H-pyrido[2,3-e][1,4]diazepin-7-yl)-N-(naphthalen-1-ylmethyl)prop-2-enamide
CID 66967299

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).