(E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

C28H34N8O — CID 178024629

About (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one

(E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (PubChem CID 178024629) has the molecular formula C28H34N8O and a molecular weight of 498.64 g/mol. Its IUPAC name is (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

Molecular Properties

• Compound Name: (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• PubChem CID: 178024629
• Molecular Formula: C28H34N8O
• Molecular Weight: 498.64 g/mol
• Exact Mass: 498.29
• IUPAC Name: (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one
• SMILES: C=C/C=C\C(=C)Nc1ccc(-c2nn(C[C@@H]3CCCN3C(=O)/C=C/CN(C)C)c3ncnc(N)c23)cc1
• InChI: InChI=1S/C28H34N8O/c1-5-6-9-20(2)32-22-14-12-21(13-15-22)26-25-27(29)30-19-31-28(25)36(33-26)18-23-10-7-17-35(23)24(37)11-8-16-34(3)4/h5-6,8-9,11-15,19,23,32H,1-2,7,10,16-18H2,3-4H3,(H2,29,30,31)/b9-6-,11-8+/t23-/m0/s1
• InChIKey: GVPBLUXRVMBHNW-ILVRZOIBSA-N
• XLogP: 3.85
• TPSA: 105.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	498.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The IUPAC name of (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one (CID 178024629) is (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one.

What is the SMILES notation for (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The canonical SMILES for (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is C=C/C=C\C(=C)Nc1ccc(-c2nn(C[C@@H]3CCCN3C(=O)/C=C/CN(C)C)c3ncnc(N)c23)cc1.

What is the InChIKey of (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

The InChIKey is GVPBLUXRVMBHNW-ILVRZOIBSA-N. The full InChI is InChI=1S/C28H34N8O/c1-5-6-9-20(2)32-22-14-12-21(13-15-22)26-25-27(29)30-19-31-28(25)36(33-26)18-23-10-7-17-35(23)24(37)11-8-16-34(3)4/h5-6,8-9,11-15,19,23,32H,1-2,7,10,16-18H2,3-4H3,(H2,29,30,31)/b9-6-,11-8+/t23-/m0/s1.

What are the key properties of (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one?

(E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one has a molecular weight of 498.64 g/mol, XLogP of 3.85, 10 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[(2S)-2-[[4-amino-3-[4-[[(3Z)-hexa-1,3,5-trien-2-yl]amino]phenyl]pyrazolo[3,4-d]pyrimidin-1-yl]methyl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one is sourced from PubChem (CID 178024629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).