N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide

C20H21N7O — CID 144842504

IUPACN-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide
SMILESC=CC(=O)N(CC)CCn1nc(-n2ccc3ccccc32)c2c(N)ncnc21
InChIInChI=1S/C20H21N7O/c1-3-16(28)25(4-2)11-12-27-19-17(18(21)22-13-23-19)20(24-27)26-10-9-14-7-5-6-8-15(14)26/h3,5-10,13H,1,4,11-12H2,2H3,(H2,21,22,23)
InChIKeyMDBGCSPDGGJFNY-UHFFFAOYSA-N
MW375.44 g/mol
LogP2.39
Rot. Bonds6

About N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide

N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide (PubChem CID 144842504) has the molecular formula C20H21N7O and a molecular weight of 375.44 g/mol. Its IUPAC name is N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide
PubChem CID144842504
Molecular FormulaC20H21N7O
Molecular Weight375.44 g/mol
Exact Mass375.18
IUPAC NameN-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide
SMILESC=CC(=O)N(CC)CCn1nc(-n2ccc3ccccc32)c2c(N)ncnc21
InChIInChI=1S/C20H21N7O/c1-3-16(28)25(4-2)11-12-27-19-17(18(21)22-13-23-19)20(24-27)26-10-9-14-7-5-6-8-15(14)26/h3,5-10,13H,1,4,11-12H2,2H3,(H2,21,22,23)
InChIKeyMDBGCSPDGGJFNY-UHFFFAOYSA-N
XLogP2.39
TPSA94.86 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.44
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide?
The IUPAC name of N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide (CID 144842504) is N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide.
What is the SMILES notation for N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide?
The canonical SMILES for N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide is C=CC(=O)N(CC)CCn1nc(-n2ccc3ccccc32)c2c(N)ncnc21.
What is the InChIKey of N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide?
The InChIKey is MDBGCSPDGGJFNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N7O/c1-3-16(28)25(4-2)11-12-27-19-17(18(21)22-13-23-19)20(24-27)26-10-9-14-7-5-6-8-15(14)26/h3,5-10,13H,1,4,11-12H2,2H3,(H2,21,22,23).
What are the key properties of N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide?
N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide has a molecular weight of 375.44 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-N-ethylprop-2-enamide is sourced from PubChem (CID 144842504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).