[3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate

C31H34N8O3 — CID 135237943

About [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate

[3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate (PubChem CID 135237943) has the molecular formula C31H34N8O3 and a molecular weight of 566.67 g/mol. Its IUPAC name is [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
• PubChem CID: 135237943
• Molecular Formula: C31H34N8O3
• Molecular Weight: 566.67 g/mol
• Exact Mass: 566.28
• IUPAC Name: [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate
• SMILES: CC(C)C[C@H](N)C(=O)OCn1cc(-c2ccnc(C#N)c2)c2cc(-c3cncc(NC(=O)/C=C/CN(C)C)c3)cnc21
• InChI: InChI=1S/C31H34N8O3/c1-20(2)10-28(33)31(41)42-19-39-18-27(21-7-8-35-24(11-21)14-32)26-13-23(16-36-30(26)39)22-12-25(17-34-15-22)37-29(40)6-5-9-38(3)4/h5-8,11-13,15-18,20,28H,9-10,19,33H2,1-4H3,(H,37,40)/b6-5+/t28-/m0/s1
• InChIKey: JRDZINQXFUQFHE-GFPUREGVSA-N
• XLogP: 3.96
• TPSA: 152.05 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	566.67
LogP ≤ 5	3.96
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate?

The IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate (CID 135237943) is [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate.

What is the SMILES notation for [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate?

The canonical SMILES for [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate is CC(C)C[C@H](N)C(=O)OCn1cc(-c2ccnc(C#N)c2)c2cc(-c3cncc(NC(=O)/C=C/CN(C)C)c3)cnc21.

What is the InChIKey of [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate?

The InChIKey is JRDZINQXFUQFHE-GFPUREGVSA-N. The full InChI is InChI=1S/C31H34N8O3/c1-20(2)10-28(33)31(41)42-19-39-18-27(21-7-8-35-24(11-21)14-32)26-13-23(16-36-30(26)39)22-12-25(17-34-15-22)37-29(40)6-5-9-38(3)4/h5-8,11-13,15-18,20,28H,9-10,19,33H2,1-4H3,(H,37,40)/b6-5+/t28-/m0/s1.

What are the key properties of [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate?

[3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate has a molecular weight of 566.67 g/mol, XLogP of 3.96, 11 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-cyano-4-pyridinyl)-5-[5-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl (2S)-2-amino-4-methylpentanoate is sourced from PubChem (CID 135237943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).