N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide

C31H39N7O2 — CID 24900442

About N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide

N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide (PubChem CID 24900442) has the molecular formula C31H39N7O2 and a molecular weight of 541.70 g/mol. Its IUPAC name is N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide.

Molecular Properties

• Compound Name: N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide
• PubChem CID: 24900442
• Molecular Formula: C31H39N7O2
• Molecular Weight: 541.70 g/mol
• Exact Mass: 541.32
• IUPAC Name: N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide
• SMILES: C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCCCCC(=O)NO)CC4)cc3)cc12)c1ccccc1
• InChI: InChI=1S/C31H39N7O2/c1-23(25-8-4-2-5-9-25)34-30-27-20-28(35-31(27)33-22-32-30)26-13-11-24(12-14-26)21-38-18-16-37(17-19-38)15-7-3-6-10-29(39)36-40/h2,4-5,8-9,11-14,20,22-23,40H,3,6-7,10,15-19,21H2,1H3,(H,36,39)(H2,32,33,34,35)/t23-/m1/s1
• InChIKey: NKQVVPNGDOFUHY-HSZRJFAPSA-N
• XLogP: 4.98
• TPSA: 109.41 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.70
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	4
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-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide?

The IUPAC name of N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide (CID 24900442) is N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide.

What is the SMILES notation for N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide?

The canonical SMILES for N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCN(CCCCCC(=O)NO)CC4)cc3)cc12)c1ccccc1.

What is the InChIKey of N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide?

The InChIKey is NKQVVPNGDOFUHY-HSZRJFAPSA-N. The full InChI is InChI=1S/C31H39N7O2/c1-23(25-8-4-2-5-9-25)34-30-27-20-28(35-31(27)33-22-32-30)26-13-11-24(12-14-26)21-38-18-16-37(17-19-38)15-7-3-6-10-29(39)36-40/h2,4-5,8-9,11-14,20,22-23,40H,3,6-7,10,15-19,21H2,1H3,(H,36,39)(H2,32,33,34,35)/t23-/m1/s1.

What are the key properties of N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide?

N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide has a molecular weight of 541.70 g/mol, XLogP of 4.98, 12 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-6-[4-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperazin-1-yl]hexanamide is sourced from PubChem (CID 24900442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).