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

C30H37N7O2 — CID 24900897

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

N-hydroxy-4-[[1-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]amino]butanamide (PubChem CID 24900897) has the molecular formula C30H37N7O2 and a molecular weight of 527.67 g/mol. Its IUPAC name is N-hydroxy-4-[[1-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]amino]butanamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[[1-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]amino]butanamide
• PubChem CID: 24900897
• Molecular Formula: C30H37N7O2
• Molecular Weight: 527.67 g/mol
• Exact Mass: 527.30
• IUPAC Name: N-hydroxy-4-[[1-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]amino]butanamide
• SMILES: C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCC(NCCCC(=O)NO)CC4)cc3)cc12)c1ccccc1
• InChI: InChI=1S/C30H37N7O2/c1-21(23-6-3-2-4-7-23)34-29-26-18-27(35-30(26)33-20-32-29)24-11-9-22(10-12-24)19-37-16-13-25(14-17-37)31-15-5-8-28(38)36-39/h2-4,6-7,9-12,18,20-21,25,31,39H,5,8,13-17,19H2,1H3,(H,36,38)(H2,32,33,34,35)/t21-/m1/s1
• InChIKey: LHDXYMTUWFBBGF-OAQYLSRUSA-N
• XLogP: 4.64
• TPSA: 118.20 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.67
LogP ≤ 5	4.64
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-hydroxy-4-[[1-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]amino]butanamide?

The IUPAC name of N-hydroxy-4-[[1-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]amino]butanamide (CID 24900897) is N-hydroxy-4-[[1-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]amino]butanamide.

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

The canonical SMILES for N-hydroxy-4-[[1-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]amino]butanamide is C[C@@H](Nc1ncnc2[nH]c(-c3ccc(CN4CCC(NCCCC(=O)NO)CC4)cc3)cc12)c1ccccc1.

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

The InChIKey is LHDXYMTUWFBBGF-OAQYLSRUSA-N. The full InChI is InChI=1S/C30H37N7O2/c1-21(23-6-3-2-4-7-23)34-29-26-18-27(35-30(26)33-20-32-29)24-11-9-22(10-12-24)19-37-16-13-25(14-17-37)31-15-5-8-28(38)36-39/h2-4,6-7,9-12,18,20-21,25,31,39H,5,8,13-17,19H2,1H3,(H,36,38)(H2,32,33,34,35)/t21-/m1/s1.

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

N-hydroxy-4-[[1-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]amino]butanamide has a molecular weight of 527.67 g/mol, XLogP of 4.64, 11 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[[1-[[4-[4-[[(1R)-1-phenylethyl]amino]-7H-pyrrolo[2,3-d]pyrimidin-6-yl]phenyl]methyl]piperidin-4-yl]amino]butanamide is sourced from PubChem (CID 24900897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).