N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide

C26H29N7O5 — CID 175522548

About N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide

N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide (PubChem CID 175522548) has the molecular formula C26H29N7O5 and a molecular weight of 519.56 g/mol. Its IUPAC name is N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide.

Molecular Properties

• Compound Name: N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide
• PubChem CID: 175522548
• Molecular Formula: C26H29N7O5
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.22
• IUPAC Name: N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide
• SMILES: C=CCn1c(=O)c2cnc(Nc3ccc(OCCCC(=O)NO)cc3)nc2n1-c1cccc(C(C)(C)O)n1
• InChI: InChI=1S/C26H29N7O5/c1-4-14-32-24(35)19-16-27-25(28-17-10-12-18(13-11-17)38-15-6-9-22(34)31-37)30-23(19)33(32)21-8-5-7-20(29-21)26(2,3)36/h4-5,7-8,10-13,16,36-37H,1,6,9,14-15H2,2-3H3,(H,31,34)(H,27,28,30)
• InChIKey: HMEKXUMKFWNBIG-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 156.42 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide?

The IUPAC name of N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide (CID 175522548) is N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide.

What is the SMILES notation for N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide?

The canonical SMILES for N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide is C=CCn1c(=O)c2cnc(Nc3ccc(OCCCC(=O)NO)cc3)nc2n1-c1cccc(C(C)(C)O)n1.

What is the InChIKey of N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide?

The InChIKey is HMEKXUMKFWNBIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N7O5/c1-4-14-32-24(35)19-16-27-25(28-17-10-12-18(13-11-17)38-15-6-9-22(34)31-37)30-23(19)33(32)21-8-5-7-20(29-21)26(2,3)36/h4-5,7-8,10-13,16,36-37H,1,6,9,14-15H2,2-3H3,(H,31,34)(H,27,28,30).

What are the key properties of N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide?

N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide has a molecular weight of 519.56 g/mol, XLogP of 2.80, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for N-hydroxy-4-[4-[[1-[6-(2-hydroxypropan-2-yl)-2-pyridinyl]-3-oxo-2-prop-2-enylpyrazolo[3,4-d]pyrimidin-6-yl]amino]phenoxy]butanamide is sourced from PubChem (CID 175522548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).