N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide

C25H29ClN6O3 — CID 164610605

About N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide

N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (PubChem CID 164610605) has the molecular formula C25H29ClN6O3 and a molecular weight of 497.00 g/mol. Its IUPAC name is N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.

Molecular Properties

• Compound Name: N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
• PubChem CID: 164610605
• Molecular Formula: C25H29ClN6O3
• Molecular Weight: 497.00 g/mol
• Exact Mass: 496.20
• IUPAC Name: N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide
• SMILES: Cc1cccc(Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ncc2Cl)c1
• InChI: InChI=1S/C25H29ClN6O3/c1-17-7-6-8-20(15-17)29-24-21(26)16-27-25(31-24)30-19-13-11-18(12-14-19)28-22(33)9-4-2-3-5-10-23(34)32-35/h6-8,11-16,35H,2-5,9-10H2,1H3,(H,28,33)(H,32,34)(H2,27,29,30,31)
• InChIKey: ZKRJOUWOBVJUGK-UHFFFAOYSA-N
• XLogP: 5.71
• TPSA: 128.27 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.00
LogP ≤ 5	5.71
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	7

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-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The IUPAC name of N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide (CID 164610605) is N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide.

What is the SMILES notation for N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The canonical SMILES for N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is Cc1cccc(Nc2nc(Nc3ccc(NC(=O)CCCCCCC(=O)NO)cc3)ncc2Cl)c1.

What is the InChIKey of N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

The InChIKey is ZKRJOUWOBVJUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29ClN6O3/c1-17-7-6-8-20(15-17)29-24-21(26)16-27-25(31-24)30-19-13-11-18(12-14-19)28-22(33)9-4-2-3-5-10-23(34)32-35/h6-8,11-16,35H,2-5,9-10H2,1H3,(H,28,33)(H,32,34)(H2,27,29,30,31).

What are the key properties of N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide?

N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide has a molecular weight of 497.00 g/mol, XLogP of 5.71, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[5-chloro-4-(3-methylanilino)pyrimidin-2-yl]amino]phenyl]-N'-hydroxyoctanediamide is sourced from PubChem (CID 164610605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).