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

C25H20N8O — CID 118063723

IUPACN-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide
SMILESC=C(C#N)C(=O)N(CCn1nc(-n2ccc3ccccc32)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C25H20N8O/c1-17(15-26)25(34)31(19-8-3-2-4-9-19)13-14-33-23-21(22(27)28-16-29-23)24(30-33)32-12-11-18-7-5-6-10-20(18)32/h2-12,16H,1,13-14H2,(H2,27,28,29)
InChIKeyWGOMGUXGJJNMSJ-UHFFFAOYSA-N
MW448.49 g/mol
LogP3.47
Rot. Bonds6

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

N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 118063723) has the molecular formula C25H20N8O and a molecular weight of 448.49 g/mol. Its IUPAC name is N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide
PubChem CID118063723
Molecular FormulaC25H20N8O
Molecular Weight448.49 g/mol
Exact Mass448.18
IUPAC NameN-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide
SMILESC=C(C#N)C(=O)N(CCn1nc(-n2ccc3ccccc32)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C25H20N8O/c1-17(15-26)25(34)31(19-8-3-2-4-9-19)13-14-33-23-21(22(27)28-16-29-23)24(30-33)32-12-11-18-7-5-6-10-20(18)32/h2-12,16H,1,13-14H2,(H2,27,28,29)
InChIKeyWGOMGUXGJJNMSJ-UHFFFAOYSA-N
XLogP3.47
TPSA118.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.49
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide (CID 118063723) is N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide is C=C(C#N)C(=O)N(CCn1nc(-n2ccc3ccccc32)c2c(N)ncnc21)c1ccccc1.
What is the InChIKey of N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is WGOMGUXGJJNMSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20N8O/c1-17(15-26)25(34)31(19-8-3-2-4-9-19)13-14-33-23-21(22(27)28-16-29-23)24(30-33)32-12-11-18-7-5-6-10-20(18)32/h2-12,16H,1,13-14H2,(H2,27,28,29).
What are the key properties of N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide?
N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 448.49 g/mol, XLogP of 3.47, 6 rotatable bonds, 1 hydrogen bond donors, and 8 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]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 118063723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).