1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea

C28H39N7O2 — CID 11352655

About 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea

1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea (PubChem CID 11352655) has the molecular formula C28H39N7O2 and a molecular weight of 505.67 g/mol. Its IUPAC name is 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea.

Molecular Properties

• Compound Name: 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
• PubChem CID: 11352655
• Molecular Formula: C28H39N7O2
• Molecular Weight: 505.67 g/mol
• Exact Mass: 505.32
• IUPAC Name: 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea
• SMILES: CCCC(Nc1cncc(-c2ccc(NC(=O)NCCCN(CC)CC)c(OC)c2)n1)c1cccnc1
• InChI: InChI=1S/C28H39N7O2/c1-5-10-23(22-11-8-14-29-18-22)32-27-20-30-19-25(33-27)21-12-13-24(26(17-21)37-4)34-28(36)31-15-9-16-35(6-2)7-3/h8,11-14,17-20,23H,5-7,9-10,15-16H2,1-4H3,(H,32,33)(H2,31,34,36)
• InChIKey: JOVRYLYMOKSZMO-UHFFFAOYSA-N
• XLogP: 5.35
• TPSA: 104.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 14
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.67
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?

The IUPAC name of 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea (CID 11352655) is 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea.

What is the SMILES notation for 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?

The canonical SMILES for 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea is CCCC(Nc1cncc(-c2ccc(NC(=O)NCCCN(CC)CC)c(OC)c2)n1)c1cccnc1.

What is the InChIKey of 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?

The InChIKey is JOVRYLYMOKSZMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N7O2/c1-5-10-23(22-11-8-14-29-18-22)32-27-20-30-19-25(33-27)21-12-13-24(26(17-21)37-4)34-28(36)31-15-9-16-35(6-2)7-3/h8,11-14,17-20,23H,5-7,9-10,15-16H2,1-4H3,(H,32,33)(H2,31,34,36).

What are the key properties of 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea?

1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea has a molecular weight of 505.67 g/mol, XLogP of 5.35, 14 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-(diethylamino)propyl]-3-[2-methoxy-4-[6-(1-pyridin-3-ylbutylamino)pyrazin-2-yl]phenyl]urea is sourced from PubChem (CID 11352655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).