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

C21H24IN7O — CID 71256152

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

(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide (PubChem CID 71256152) has the molecular formula C21H24IN7O and a molecular weight of 517.38 g/mol. Its IUPAC name is (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide
• PubChem CID: 71256152
• Molecular Formula: C21H24IN7O
• Molecular Weight: 517.38 g/mol
• Exact Mass: 517.11
• IUPAC Name: (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide
• SMILES: CN(C(=O)/C=C/CN(C)C1CCC1)c1cccc(-n2nc(I)c3c(N)ncnc32)c1
• InChI: InChI=1S/C21H24IN7O/c1-27(14-6-3-7-14)11-5-10-17(30)28(2)15-8-4-9-16(12-15)29-21-18(19(22)26-29)20(23)24-13-25-21/h4-5,8-10,12-14H,3,6-7,11H2,1-2H3,(H2,23,24,25)/b10-5+
• InChIKey: SOAAWGKLNAUPFH-BJMVGYQFSA-N
• XLogP: 3.01
• TPSA: 93.17 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.38
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide?

The IUPAC name of (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide (CID 71256152) is (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-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-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide?

The canonical SMILES for (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide is CN(C(=O)/C=C/CN(C)C1CCC1)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-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide?

The InChIKey is SOAAWGKLNAUPFH-BJMVGYQFSA-N. The full InChI is InChI=1S/C21H24IN7O/c1-27(14-6-3-7-14)11-5-10-17(30)28(2)15-8-4-9-16(12-15)29-21-18(19(22)26-29)20(23)24-13-25-21/h4-5,8-10,12-14H,3,6-7,11H2,1-2H3,(H2,23,24,25)/b10-5+.

What are the key properties of (E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide?

(E)-N-[3-(4-amino-3-iodopyrazolo[3,4-d]pyrimidin-1-yl)phenyl]-4-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide has a molecular weight of 517.38 g/mol, XLogP of 3.01, 6 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-[cyclobutyl(methyl)amino]-N-methylbut-2-enamide is sourced from PubChem (CID 71256152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).