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

C24H21FN8O — CID 140740852

IUPACN-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
SMILES[C-]#[N+]C(=C)C(=O)N(CCn1nc(-c2ccc(F)c(NC)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C24H21FN8O/c1-15(27-2)24(34)32(17-7-5-4-6-8-17)11-12-33-23-20(22(26)29-14-30-23)21(31-33)16-9-10-18(25)19(13-16)28-3/h4-10,13-14,28H,1,11-12H2,3H3,(H2,26,29,30)
InChIKeyHNPBWTOXCCAYLC-UHFFFAOYSA-N
MW456.49 g/mol
LogP3.72
Rot. Bonds7

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

N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide (PubChem CID 140740852) has the molecular formula C24H21FN8O and a molecular weight of 456.49 g/mol. Its IUPAC name is N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide.

Molecular Properties

Compound NameN-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
PubChem CID140740852
Molecular FormulaC24H21FN8O
Molecular Weight456.49 g/mol
Exact Mass456.18
IUPAC NameN-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
SMILES[C-]#[N+]C(=C)C(=O)N(CCn1nc(-c2ccc(F)c(NC)c2)c2c(N)ncnc21)c1ccccc1
InChIInChI=1S/C24H21FN8O/c1-15(27-2)24(34)32(17-7-5-4-6-8-17)11-12-33-23-20(22(26)29-14-30-23)21(31-33)16-9-10-18(25)19(13-16)28-3/h4-10,13-14,28H,1,11-12H2,3H3,(H2,26,29,30)
InChIKeyHNPBWTOXCCAYLC-UHFFFAOYSA-N
XLogP3.72
TPSA106.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.49
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[2-[4-amino-3-(4-bromo-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740879
N-[2-[4-amino-3-(1H-indol-6-yl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide
CID 140740877
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
N-[2-[4-amino-3-(4-chloro-3-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063833
N-[2-[4-amino-3-[3-hydroxy-4-(prop-2-enoylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063488
N-[2-[4-amino-3-(5-fluoro-6-methoxy-3-pyridinyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063597
N-[2-[4-amino-3-(3-fluoro-5-methoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-phenylprop-2-enamide
CID 118063629
N-[2-[4-amino-3-(3-fluoro-5-hydroxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-N-benzylpropanamide
CID 118063544
5-[4-amino-1-[(4-phenyl-1,3-oxazol-5-yl)methyl]pyrazolo[3,4-d]pyrimidin-3-yl]-2-fluorophenol
CID 24905308
N-[2-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-(1-cyanocyclopropyl)-N-methylprop-2-enamide
CID 89189075
6-[4-amino-1-(4-aminobutyl)pyrazolo[3,4-d]pyrimidin-3-yl]-N-methyl-1,2-benzoxazol-3-amine
CID 153358519
N-[2-(4-amino-3-indol-1-ylpyrazolo[3,4-d]pyrimidin-1-yl)ethyl]-2-cyano-N-phenylprop-2-enamide
CID 118063723

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide?
The IUPAC name of N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide (CID 140740852) is N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide.
What is the SMILES notation for N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide?
The canonical SMILES for N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide is [C-]#[N+]C(=C)C(=O)N(CCn1nc(-c2ccc(F)c(NC)c2)c2c(N)ncnc21)c1ccccc1.
What is the InChIKey of N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide?
The InChIKey is HNPBWTOXCCAYLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21FN8O/c1-15(27-2)24(34)32(17-7-5-4-6-8-17)11-12-33-23-20(22(26)29-14-30-23)21(31-33)16-9-10-18(25)19(13-16)28-3/h4-10,13-14,28H,1,11-12H2,3H3,(H2,26,29,30).
What are the key properties of N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide?
N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide has a molecular weight of 456.49 g/mol, XLogP of 3.72, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-amino-3-[4-fluoro-3-(methylamino)phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-2-isocyano-N-phenylprop-2-enamide is sourced from PubChem (CID 140740852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).