4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide

C30H34N8O3 — CID 144992222

About 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide

4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide (PubChem CID 144992222) has the molecular formula C30H34N8O3 and a molecular weight of 554.66 g/mol. Its IUPAC name is 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide.

Molecular Properties

• Compound Name: 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide
• PubChem CID: 144992222
• Molecular Formula: C30H34N8O3
• Molecular Weight: 554.66 g/mol
• Exact Mass: 554.28
• IUPAC Name: 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide
• SMILES: CN(C/C=C/C(=O)N1CCC(/N=C(\N)c2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2N)C1)C1CC1
• InChI: InChI=1S/C30H34N8O3/c1-37(22-9-10-22)17-4-6-26(39)38-18-14-21(19-38)35-29(32)27-24(13-16-34-28(27)31)41-23-11-7-20(8-12-23)30(40)36-25-5-2-3-15-33-25/h2-8,11-13,15-16,21-22H,9-10,14,17-19H2,1H3,(H2,31,34)(H2,32,35)(H,33,36,40)/b6-4+
• InChIKey: RSTYJKXNQDJVTR-GQCTYLIASA-N
• XLogP: 3.06
• TPSA: 152.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.66
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide?

The IUPAC name of 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide (CID 144992222) is 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide.

What is the SMILES notation for 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide?

The canonical SMILES for 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide is CN(C/C=C/C(=O)N1CCC(/N=C(\N)c2c(Oc3ccc(C(=O)Nc4ccccn4)cc3)ccnc2N)C1)C1CC1.

What is the InChIKey of 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide?

The InChIKey is RSTYJKXNQDJVTR-GQCTYLIASA-N. The full InChI is InChI=1S/C30H34N8O3/c1-37(22-9-10-22)17-4-6-26(39)38-18-14-21(19-38)35-29(32)27-24(13-16-34-28(27)31)41-23-11-7-20(8-12-23)30(40)36-25-5-2-3-15-33-25/h2-8,11-13,15-16,21-22H,9-10,14,17-19H2,1H3,(H2,31,34)(H2,32,35)(H,33,36,40)/b6-4+.

What are the key properties of 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide?

4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide has a molecular weight of 554.66 g/mol, XLogP of 3.06, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[2-amino-3-[N'-[1-[(E)-4-[cyclopropyl(methyl)amino]but-2-enoyl]pyrrolidin-3-yl]carbamimidoyl]-4-pyridinyl]oxy]-N-pyridin-2-ylbenzamide is sourced from PubChem (CID 144992222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).