4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide

C27H31N9O3 — CID 175067422

About 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide

4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide (PubChem CID 175067422) has the molecular formula C27H31N9O3 and a molecular weight of 529.61 g/mol. Its IUPAC name is 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide.

Molecular Properties

• Compound Name: 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
• PubChem CID: 175067422
• Molecular Formula: C27H31N9O3
• Molecular Weight: 529.61 g/mol
• Exact Mass: 529.25
• IUPAC Name: 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide
• SMILES: Cc1ccnc(NC(=O)c2ccc(-c3nn(C4CCN(CCCCC(=O)NO)C4)c4ncnc(N)c34)cc2)c1
• InChI: InChI=1S/C27H31N9O3/c1-17-9-11-29-21(14-17)32-27(38)19-7-5-18(6-8-19)24-23-25(28)30-16-31-26(23)36(33-24)20-10-13-35(15-20)12-3-2-4-22(37)34-39/h5-9,11,14,16,20,39H,2-4,10,12-13,15H2,1H3,(H,34,37)(H2,28,30,31)(H,29,32,38)
• InChIKey: PYJVQEKVFDJPGR-UHFFFAOYSA-N
• XLogP: 2.95
• TPSA: 164.18 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	529.61
LogP ≤ 5	2.95
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

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 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The IUPAC name of 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide (CID 175067422) is 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide.

What is the SMILES notation for 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The canonical SMILES for 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide is Cc1ccnc(NC(=O)c2ccc(-c3nn(C4CCN(CCCCC(=O)NO)C4)c4ncnc(N)c34)cc2)c1.

What is the InChIKey of 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

The InChIKey is PYJVQEKVFDJPGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N9O3/c1-17-9-11-29-21(14-17)32-27(38)19-7-5-18(6-8-19)24-23-25(28)30-16-31-26(23)36(33-24)20-10-13-35(15-20)12-3-2-4-22(37)34-39/h5-9,11,14,16,20,39H,2-4,10,12-13,15H2,1H3,(H,34,37)(H2,28,30,31)(H,29,32,38).

What are the key properties of 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide?

4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide has a molecular weight of 529.61 g/mol, XLogP of 2.95, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-amino-1-[1-[5-(hydroxyamino)-5-oxopentyl]pyrrolidin-3-yl]pyrazolo[3,4-d]pyrimidin-3-yl]-N-(4-methyl-2-pyridinyl)benzamide is sourced from PubChem (CID 175067422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).