N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide

C24H22N8O2 — CID 137091388

IUPACN-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
SMILESC=C(C#N)C(=O)N(CCn1nc(-c2ccc(O)c(NC)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C24H22N8O2/c1-15(13-25)24(34)31(17-6-4-3-5-7-17)10-11-32-23-20(22(26)28-14-29-23)21(30-32)16-8-9-19(33)18(12-16)27-2/h3-9,12,14,27,33H,1,10-11H2,2H3,(H2,26,28,29)
InChIKeyMREAARZXXXUYRY-UHFFFAOYSA-N
MW454.49 g/mol
LogP2.94
Rot. Bonds7

About N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide

N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide (PubChem CID 137091388) has the molecular formula C24H22N8O2 and a molecular weight of 454.49 g/mol. Its IUPAC name is N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
PubChem CID137091388
Molecular FormulaC24H22N8O2
Molecular Weight454.49 g/mol
Exact Mass454.19
IUPAC NameN-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
SMILESC=C(C#N)C(=O)N(CCn1nc(-c2ccc(O)c(NC)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C24H22N8O2/c1-15(13-25)24(34)31(17-6-4-3-5-7-17)10-11-32-23-20(22(26)28-14-29-23)21(30-32)16-8-9-19(33)18(12-16)27-2/h3-9,12,14,27,33H,1,10-11H2,2H3,(H2,26,28,29)
InChIKeyMREAARZXXXUYRY-UHFFFAOYSA-N
XLogP2.94
TPSA145.98 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 52.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol', 'substructure': 'N/A'}, {'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-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide?
The IUPAC name of N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide (CID 137091388) is N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide?
The canonical SMILES for N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide is C=C(C#N)C(=O)N(CCn1nc(-c2ccc(O)c(NC)c2)c2c(N)ncnc21)c1ccccc1.
What is the InChIKey of N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide?
The InChIKey is MREAARZXXXUYRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N8O2/c1-15(13-25)24(34)31(17-6-4-3-5-7-17)10-11-32-23-20(22(26)28-14-29-23)21(30-32)16-8-9-19(33)18(12-16)27-2/h3-9,12,14,27,33H,1,10-11H2,2H3,(H2,26,28,29).
What are the key properties of N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide?
N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide has a molecular weight of 454.49 g/mol, XLogP of 2.94, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-[4-hydroxy-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide is sourced from PubChem (CID 137091388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).