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

C18H20IN7O — CID 71256043

IUPAC(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2nc(I)c3c(N)ncnc32)c1
InChIInChI=1S/C18H20IN7O/c1-24(2)9-5-8-14(27)25(3)12-6-4-7-13(10-12)26-18-15(16(19)23-26)17(20)21-11-22-18/h4-8,10-11H,9H2,1-3H3,(H2,20,21,22)/b8-5+
InChIKeyVGAQLWNFAMHZTA-VMPITWQZSA-N
MW477.31 g/mol
LogP2.08
Rot. Bonds5

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

(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (PubChem CID 71256043) has the molecular formula C18H20IN7O and a molecular weight of 477.31 g/mol. Its IUPAC name is (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.

Molecular Properties

Compound Name(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
PubChem CID71256043
Molecular FormulaC18H20IN7O
Molecular Weight477.31 g/mol
Exact Mass477.08
IUPAC Name(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide
SMILESCN(C)C/C=C/C(=O)N(C)c1cccc(-n2nc(I)c3c(N)ncnc32)c1
InChIInChI=1S/C18H20IN7O/c1-24(2)9-5-8-14(27)25(3)12-6-4-7-13(10-12)26-18-15(16(19)23-26)17(20)21-11-22-18/h4-8,10-11H,9H2,1-3H3,(H2,20,21,22)/b8-5+
InChIKeyVGAQLWNFAMHZTA-VMPITWQZSA-N
XLogP2.08
TPSA93.17 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.31
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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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)-N-methylbut-2-enamide?
The IUPAC name of (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide (CID 71256043) is (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide.
What is the SMILES notation for (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
The canonical SMILES for (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide is CN(C)C/C=C/C(=O)N(C)c1cccc(-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)-N-methylbut-2-enamide?
The InChIKey is VGAQLWNFAMHZTA-VMPITWQZSA-N. The full InChI is InChI=1S/C18H20IN7O/c1-24(2)9-5-8-14(27)25(3)12-6-4-7-13(10-12)26-18-15(16(19)23-26)17(20)21-11-22-18/h4-8,10-11H,9H2,1-3H3,(H2,20,21,22)/b8-5+.
What are the key properties of (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide?
(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-(dimethylamino)-N-methylbut-2-enamide has a molecular weight of 477.31 g/mol, XLogP of 2.08, 5 rotatable bonds, 1 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)-N-methylbut-2-enamide is sourced from PubChem (CID 71256043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).