1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea

C25H27ClN6O3S — CID 172814931

About 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea

1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea (PubChem CID 172814931) has the molecular formula C25H27ClN6O3S and a molecular weight of 527.05 g/mol. Its IUPAC name is 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea.

Molecular Properties

• Compound Name: 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea
• PubChem CID: 172814931
• Molecular Formula: C25H27ClN6O3S
• Molecular Weight: 527.05 g/mol
• Exact Mass: 526.16
• IUPAC Name: 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea
• SMILES: CCc1nc2c(C)cc(Cl)nc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1
• InChI: InChI=1S/C25H27ClN6O3S/c1-3-22-30-23-16(2)14-21(26)29-24(23)32(22)19-8-4-17(5-9-19)12-13-28-25(33)31-36(34,35)20-10-6-18(15-27)7-11-20/h4-11,14H,3,12-13,15,27H2,1-2H3,(H2,28,31,33)
• InChIKey: SRJZCXQREALDPR-UHFFFAOYSA-N
• XLogP: 3.63
• TPSA: 132.00 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.05
LogP ≤ 5	3.63
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea?

The IUPAC name of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea (CID 172814931) is 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea.

What is the SMILES notation for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea?

The canonical SMILES for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea is CCc1nc2c(C)cc(Cl)nc2n1-c1ccc(CCNC(=O)NS(=O)(=O)c2ccc(CN)cc2)cc1.

What is the InChIKey of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea?

The InChIKey is SRJZCXQREALDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClN6O3S/c1-3-22-30-23-16(2)14-21(26)29-24(23)32(22)19-8-4-17(5-9-19)12-13-28-25(33)31-36(34,35)20-10-6-18(15-27)7-11-20/h4-11,14H,3,12-13,15,27H2,1-2H3,(H2,28,31,33).

What are the key properties of 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea?

1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea has a molecular weight of 527.05 g/mol, XLogP of 3.63, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-(aminomethyl)phenyl]sulfonyl-3-[2-[4-(5-chloro-2-ethyl-7-methylimidazo[4,5-b]pyridin-3-yl)phenyl]ethyl]urea is sourced from PubChem (CID 172814931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).