4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide

C30H28ClN5O5 — CID 86292311

About 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide

4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide (PubChem CID 86292311) has the molecular formula C30H28ClN5O5 and a molecular weight of 574.04 g/mol. Its IUPAC name is 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide.

Molecular Properties

• Compound Name: 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide
• PubChem CID: 86292311
• Molecular Formula: C30H28ClN5O5
• Molecular Weight: 574.04 g/mol
• Exact Mass: 573.18
• IUPAC Name: 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide
• SMILES: C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCCCc4ccc(C(=O)NO)cc4)cc3)ncc2Cl)c1
• InChI: InChI=1S/C30H28ClN5O5/c1-2-27(37)33-23-7-5-8-25(18-23)41-29-26(31)19-32-30(35-29)34-22-13-15-24(16-14-22)40-17-4-3-6-20-9-11-21(12-10-20)28(38)36-39/h2,5,7-16,18-19,39H,1,3-4,6,17H2,(H,33,37)(H,36,38)(H,32,34,35)
• InChIKey: VWMPTJJCCRVQDK-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 134.70 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	574.04
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide?

The IUPAC name of 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide (CID 86292311) is 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide.

What is the SMILES notation for 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide?

The canonical SMILES for 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(OCCCCc4ccc(C(=O)NO)cc4)cc3)ncc2Cl)c1.

What is the InChIKey of 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide?

The InChIKey is VWMPTJJCCRVQDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28ClN5O5/c1-2-27(37)33-23-7-5-8-25(18-23)41-29-26(31)19-32-30(35-29)34-22-13-15-24(16-14-22)40-17-4-3-6-20-9-11-21(12-10-20)28(38)36-39/h2,5,7-16,18-19,39H,1,3-4,6,17H2,(H,33,37)(H,36,38)(H,32,34,35).

What are the key properties of 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide?

4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide has a molecular weight of 574.04 g/mol, XLogP of 6.31, 13 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]phenoxy]butyl]-N-hydroxybenzamide is sourced from PubChem (CID 86292311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).