N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

C23H26IN7O2S — CID 133053883

About N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide

N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (PubChem CID 133053883) has the molecular formula C23H26IN7O2S and a molecular weight of 591.48 g/mol. Its IUPAC name is N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

Molecular Properties

• Compound Name: N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
• PubChem CID: 133053883
• Molecular Formula: C23H26IN7O2S
• Molecular Weight: 591.48 g/mol
• Exact Mass: 591.09
• IUPAC Name: N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide
• SMILES: NCC(CNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)C(=O)c1cccs1
• InChI: InChI=1S/C23H26IN7O2S/c24-18-14-27-22(30-21(18)26-13-15(12-25)20(32)19-7-4-10-34-19)28-16-5-3-6-17(11-16)29-23(33)31-8-1-2-9-31/h3-7,10-11,14-15H,1-2,8-9,12-13,25H2,(H,29,33)(H2,26,27,28,30)
• InChIKey: TWLYYOIJHPCNEO-UHFFFAOYSA-N
• XLogP: 4.38
• TPSA: 125.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	591.48
LogP ≤ 5	4.38
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?

The IUPAC name of N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide (CID 133053883) is N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide.

What is the SMILES notation for N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?

The canonical SMILES for N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is NCC(CNc1nc(Nc2cccc(NC(=O)N3CCCC3)c2)ncc1I)C(=O)c1cccs1.

What is the InChIKey of N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?

The InChIKey is TWLYYOIJHPCNEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26IN7O2S/c24-18-14-27-22(30-21(18)26-13-15(12-25)20(32)19-7-4-10-34-19)28-16-5-3-6-17(11-16)29-23(33)31-8-1-2-9-31/h3-7,10-11,14-15H,1-2,8-9,12-13,25H2,(H,29,33)(H2,26,27,28,30).

What are the key properties of N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide?

N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide has a molecular weight of 591.48 g/mol, XLogP of 4.38, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[3-[[4-[[2-(aminomethyl)-3-oxo-3-thiophen-2-ylpropyl]amino]-5-iodopyrimidin-2-yl]amino]phenyl]pyrrolidine-1-carboxamide is sourced from PubChem (CID 133053883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).