[3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

C30H31N7O3 — CID 135237686

About [3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate

[3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (PubChem CID 135237686) has the molecular formula C30H31N7O3 and a molecular weight of 537.62 g/mol. Its IUPAC name is [3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
• PubChem CID: 135237686
• Molecular Formula: C30H31N7O3
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.25
• IUPAC Name: [3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate
• SMILES: CN(C)CC=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COC(=O)C(C)(C)C)c1
• InChI: InChI=1S/C30H31N7O3/c1-30(2,3)29(39)40-19-37-18-26(20-8-9-33-23(11-20)14-31)25-13-22(16-34-28(25)37)21-12-24(17-32-15-21)35-27(38)7-6-10-36(4)5/h6-9,11-13,15-18H,10,19H2,1-5H3,(H,35,38)
• InChIKey: XFZMRXDYQVTZSN-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 126.03 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate (CID 135237686) is [3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate.

What is the SMILES notation for [3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The canonical SMILES for [3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is CN(C)CC=CC(=O)Nc1cncc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COC(=O)C(C)(C)C)c1.

What is the InChIKey of [3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

The InChIKey is XFZMRXDYQVTZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31N7O3/c1-30(2,3)29(39)40-19-37-18-26(20-8-9-33-23(11-20)14-31)25-13-22(16-34-28(25)37)21-12-24(17-32-15-21)35-27(38)7-6-10-36(4)5/h6-9,11-13,15-18H,10,19H2,1-5H3,(H,35,38).

What are the key properties of [3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate?

[3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate has a molecular weight of 537.62 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for [3-(2-cyano-4-pyridinyl)-5-[5-[4-(dimethylamino)but-2-enoylamino]-3-pyridinyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 135237686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).