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

C33H37N7O4 — CID 135238463

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

[3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate (PubChem CID 135238463) has the molecular formula C33H37N7O4 and a molecular weight of 595.70 g/mol. Its IUPAC name is [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate.

Molecular Properties

• Compound Name: [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
• PubChem CID: 135238463
• Molecular Formula: C33H37N7O4
• Molecular Weight: 595.70 g/mol
• Exact Mass: 595.29
• IUPAC Name: [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate
• SMILES: COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COC(=O)C(N)CC(C)C)c1
• InChI: InChI=1S/C33H37N7O4/c1-21(2)11-30(35)33(42)44-20-40-19-29(22-8-9-36-26(12-22)17-34)28-15-24(18-37-32(28)40)23-13-25(16-27(14-23)43-5)38-31(41)7-6-10-39(3)4/h6-9,12-16,18-19,21,30H,10-11,20,35H2,1-5H3,(H,38,41)/b7-6+
• InChIKey: GEKHNCMUBBGGMN-VOTSOKGWSA-N
• XLogP: 4.58
• TPSA: 148.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	595.70
LogP ≤ 5	4.58
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-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate?

The IUPAC name of [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate (CID 135238463) is [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate.

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

The canonical SMILES for [3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate is COc1cc(NC(=O)/C=C/CN(C)C)cc(-c2cnc3c(c2)c(-c2ccnc(C#N)c2)cn3COC(=O)C(N)CC(C)C)c1.

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

The InChIKey is GEKHNCMUBBGGMN-VOTSOKGWSA-N. The full InChI is InChI=1S/C33H37N7O4/c1-21(2)11-30(35)33(42)44-20-40-19-29(22-8-9-36-26(12-22)17-34)28-15-24(18-37-32(28)40)23-13-25(16-27(14-23)43-5)38-31(41)7-6-10-39(3)4/h6-9,12-16,18-19,21,30H,10-11,20,35H2,1-5H3,(H,38,41)/b7-6+.

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

[3-(2-cyano-4-pyridinyl)-5-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate has a molecular weight of 595.70 g/mol, XLogP of 4.58, 12 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-[3-[[(E)-4-(dimethylamino)but-2-enoyl]amino]-5-methoxyphenyl]pyrrolo[2,3-b]pyridin-1-yl]methyl 2-amino-4-methylpentanoate is sourced from PubChem (CID 135238463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).