(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide

C17H18IN7O — CID 71263114

IUPAC(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-n2nc(I)c3c(N)ncnc32)c1
InChIInChI=1S/C17H18IN7O/c1-24(2)8-4-7-13(26)22-11-5-3-6-12(9-11)25-17-14(15(18)23-25)16(19)20-10-21-17/h3-7,9-10H,8H2,1-2H3,(H,22,26)(H2,19,20,21)/b7-4+
InChIKeyXMXVWTJAGDAKCK-QPJJXVBHSA-N
MW463.28 g/mol
LogP2.06
Rot. Bonds5

About (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide

(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide (PubChem CID 71263114) has the molecular formula C17H18IN7O and a molecular weight of 463.28 g/mol. Its IUPAC name is (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
PubChem CID71263114
Molecular FormulaC17H18IN7O
Molecular Weight463.28 g/mol
Exact Mass463.06
IUPAC Name(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
SMILESCN(C)C/C=C/C(=O)Nc1cccc(-n2nc(I)c3c(N)ncnc32)c1
InChIInChI=1S/C17H18IN7O/c1-24(2)8-4-7-13(26)22-11-5-3-6-12(9-11)25-17-14(15(18)23-25)16(19)20-10-21-17/h3-7,9-10H,8H2,1-2H3,(H,22,26)(H2,19,20,21)/b7-4+
InChIKeyXMXVWTJAGDAKCK-QPJJXVBHSA-N
XLogP2.06
TPSA101.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 52.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-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

(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71256043
N-[4-(4-amino-3-ethylpyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide
CID 123881022
(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide
CID 71256152
N-[6-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)-3-pyridinyl]-4-(dimethylamino)-N-methylbut-2-enamide
CID 71256037
N-[3-[6-amino-8-oxo-7-(4-phenoxyphenyl)purin-9-yl]phenyl]-4-(dimethylamino)but-2-enamide
CID 78145004
(E)-4-(dimethylamino)-N-(3-methylphenyl)but-2-enamide
CID 118034064
4-(dimethylamino)-N-phenylbut-2-enamide
CID 72514761
1-[(3S)-3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
CID 131733331
(E)-N-(4-anilinoquinazolin-6-yl)-4-(dimethylamino)but-2-enamide
CID 69317465
(E)-4-(dimethylamino)-N-[4-(3-methylanilino)quinazolin-6-yl]but-2-enamide
CID 71215453
N-[3-[(4-amino-3-bromopyrazolo[3,4-d]pyrimidin-1-yl)methyl]phenyl]prop-2-enamide
CID 155568028
CID 88567720
CID 88567720

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The IUPAC name of (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide (CID 71263114) is (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The canonical SMILES for (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide is CN(C)C/C=C/C(=O)Nc1cccc(-n2nc(I)c3c(N)ncnc32)c1.
What is the InChIKey of (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
The InChIKey is XMXVWTJAGDAKCK-QPJJXVBHSA-N. The full InChI is InChI=1S/C17H18IN7O/c1-24(2)8-4-7-13(26)22-11-5-3-6-12(9-11)25-17-14(15(18)23-25)16(19)20-10-21-17/h3-7,9-10H,8H2,1-2H3,(H,22,26)(H2,19,20,21)/b7-4+.
What are the key properties of (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide?
(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide has a molecular weight of 463.28 g/mol, XLogP of 2.06, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)but-2-enamide is sourced from PubChem (CID 71263114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).