N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide

C27H35N7O5 — CID 136645382

About N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide

N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide (PubChem CID 136645382) has the molecular formula C27H35N7O5 and a molecular weight of 537.62 g/mol. Its IUPAC name is N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide.

Molecular Properties

• Compound Name: N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide
• PubChem CID: 136645382
• Molecular Formula: C27H35N7O5
• Molecular Weight: 537.62 g/mol
• Exact Mass: 537.27
• IUPAC Name: N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide
• SMILES: CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(N3CCC(C(=O)NO)CC3)cc2)C1
• InChI: InChI=1S/C27H35N7O5/c1-17(24-29-25-23(27(36)30-24)14-28-34(25)20-8-12-38-13-9-20)33-15-22(16-33)39-21-4-2-19(3-5-21)32-10-6-18(7-11-32)26(35)31-37/h2-5,14,17-18,20,22,37H,6-13,15-16H2,1H3,(H,31,35)(H,29,30,36)
• InChIKey: KLGAIXXDWZPIIR-UHFFFAOYSA-N
• XLogP: 2.02
• TPSA: 137.84 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.62
LogP ≤ 5	2.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_C(246)', '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-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide?

The IUPAC name of N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide (CID 136645382) is N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide.

What is the SMILES notation for N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide?

The canonical SMILES for N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide is CC(c1nc2c(cnn2C2CCOCC2)c(=O)[nH]1)N1CC(Oc2ccc(N3CCC(C(=O)NO)CC3)cc2)C1.

What is the InChIKey of N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide?

The InChIKey is KLGAIXXDWZPIIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N7O5/c1-17(24-29-25-23(27(36)30-24)14-28-34(25)20-8-12-38-13-9-20)33-15-22(16-33)39-21-4-2-19(3-5-21)32-10-6-18(7-11-32)26(35)31-37/h2-5,14,17-18,20,22,37H,6-13,15-16H2,1H3,(H,31,35)(H,29,30,36).

What are the key properties of N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide?

N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide has a molecular weight of 537.62 g/mol, XLogP of 2.02, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-1-[4-[1-[1-[1-(oxan-4-yl)-4-oxo-5H-pyrazolo[5,4-d]pyrimidin-6-yl]ethyl]azetidin-3-yl]oxyphenyl]piperidine-4-carboxamide is sourced from PubChem (CID 136645382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).