N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide

C26H30ClN7O4 — CID 177379658

About N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide

N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (PubChem CID 177379658) has the molecular formula C26H30ClN7O4 and a molecular weight of 540.02 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
• PubChem CID: 177379658
• Molecular Formula: C26H30ClN7O4
• Molecular Weight: 540.02 g/mol
• Exact Mass: 539.20
• IUPAC Name: N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
• SMILES: CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl
• InChI: InChI=1S/C26H30ClN7O4/c1-28-25(37)19-8-6-7-9-21(19)32-24-20(27)16-29-26(33-24)31-18-14-12-17(13-15-18)30-22(35)10-4-2-3-5-11-23(36)34-38/h6-9,12-16,38H,2-5,10-11H2,1H3,(H,28,37)(H,30,35)(H,34,36)(H2,29,31,32,33)
• InChIKey: GQQBUTCPDHQVTA-UHFFFAOYSA-N
• XLogP: 4.76
• TPSA: 157.37 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.02
LogP ≤ 5	4.76
H-Bond Donors ≤ 5	6
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (CID 177379658) is N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is CNC(=O)c1ccccc1Nc1nc(Nc2ccc(NC(=O)CCCCCCC(=O)NO)cc2)ncc1Cl.

What is the InChIKey of N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The InChIKey is GQQBUTCPDHQVTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30ClN7O4/c1-28-25(37)19-8-6-7-9-21(19)32-24-20(27)16-29-26(33-24)31-18-14-12-17(13-15-18)30-22(35)10-4-2-3-5-11-23(36)34-38/h6-9,12-16,38H,2-5,10-11H2,1H3,(H,28,37)(H,30,35)(H,34,36)(H2,29,31,32,33).

What are the key properties of N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 540.02 g/mol, XLogP of 4.76, 13 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-chloro-4-[2-(methylcarbamoyl)anilino]pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 177379658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).