1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea

C24H30ClN7O3 — CID 90794938

About 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea

1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea (PubChem CID 90794938) has the molecular formula C24H30ClN7O3 and a molecular weight of 500.00 g/mol. Its IUPAC name is 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea.

Molecular Properties

• Compound Name: 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea
• PubChem CID: 90794938
• Molecular Formula: C24H30ClN7O3
• Molecular Weight: 500.00 g/mol
• Exact Mass: 499.21
• IUPAC Name: 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea
• SMILES: CCC(NC(=O)NCCCOc1ccc(Cl)cc1NC(=O)Nc1ccc(C#N)cn1)N1CCCC1
• InChI: InChI=1S/C24H30ClN7O3/c1-2-22(32-11-3-4-12-32)31-23(33)27-10-5-13-35-20-8-7-18(25)14-19(20)29-24(34)30-21-9-6-17(15-26)16-28-21/h6-9,14,16,22H,2-5,10-13H2,1H3,(H2,27,31,33)(H2,28,29,30,34)
• InChIKey: JUALGGPPWBLFGD-UHFFFAOYSA-N
• XLogP: 4.15
• TPSA: 131.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	500.00
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea?

The IUPAC name of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea (CID 90794938) is 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea.

What is the SMILES notation for 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea?

The canonical SMILES for 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea is CCC(NC(=O)NCCCOc1ccc(Cl)cc1NC(=O)Nc1ccc(C#N)cn1)N1CCCC1.

What is the InChIKey of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea?

The InChIKey is JUALGGPPWBLFGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30ClN7O3/c1-2-22(32-11-3-4-12-32)31-23(33)27-10-5-13-35-20-8-7-18(25)14-19(20)29-24(34)30-21-9-6-17(15-26)16-28-21/h6-9,14,16,22H,2-5,10-13H2,1H3,(H2,27,31,33)(H2,28,29,30,34).

What are the key properties of 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea?

1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea has a molecular weight of 500.00 g/mol, XLogP of 4.15, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[4-chloro-2-[(5-cyano-2-pyridinyl)carbamoylamino]phenoxy]propyl]-3-(1-pyrrolidin-1-ylpropyl)urea is sourced from PubChem (CID 90794938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).