N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide

C29H28N6O2 — CID 72553944

About N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide

N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide (PubChem CID 72553944) has the molecular formula C29H28N6O2 and a molecular weight of 492.58 g/mol. Its IUPAC name is N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide
• PubChem CID: 72553944
• Molecular Formula: C29H28N6O2
• Molecular Weight: 492.58 g/mol
• Exact Mass: 492.23
• IUPAC Name: N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide
• SMILES: CC(Nc1ncnc2[nH]c(-c3ccc(CNCc4ccc(C(=O)NO)cc4)cc3)cc12)c1ccccc1
• InChI: InChI=1S/C29H28N6O2/c1-19(22-5-3-2-4-6-22)33-27-25-15-26(34-28(25)32-18-31-27)23-11-7-20(8-12-23)16-30-17-21-9-13-24(14-10-21)29(36)35-37/h2-15,18-19,30,37H,16-17H2,1H3,(H,35,36)(H2,31,32,33,34)
• InChIKey: ZMEJPUFHDFOMJY-UHFFFAOYSA-N
• XLogP: 5.21
• TPSA: 114.96 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.58
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide?

The IUPAC name of N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide (CID 72553944) is N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide.

What is the SMILES notation for N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide?

The canonical SMILES for N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide is CC(Nc1ncnc2[nH]c(-c3ccc(CNCc4ccc(C(=O)NO)cc4)cc3)cc12)c1ccccc1.

What is the InChIKey of N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide?

The InChIKey is ZMEJPUFHDFOMJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N6O2/c1-19(22-5-3-2-4-6-22)33-27-25-15-26(34-28(25)32-18-31-27)23-11-7-20(8-12-23)16-30-17-21-9-13-24(14-10-21)29(36)35-37/h2-15,18-19,30,37H,16-17H2,1H3,(H,35,36)(H2,31,32,33,34).

What are the key properties of N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide?

N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide has a molecular weight of 492.58 g/mol, XLogP of 5.21, 9 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[[4-[4-(1-phenylethylamino)-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methylamino]methyl]benzamide is sourced from PubChem (CID 72553944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).