(E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide

C20H23N7O2 — CID 175255464

IUPAC(E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide
SMILESCn1cnc2c(Nc3ccc(/C=C/C(=O)NO)cc3)nc(C3CCCCN3)nc21
InChIInChI=1S/C20H23N7O2/c1-27-12-22-17-19(24-18(25-20(17)27)15-4-2-3-11-21-15)23-14-8-5-13(6-9-14)7-10-16(28)26-29/h5-10,12,15,21,29H,2-4,11H2,1H3,(H,26,28)(H,23,24,25)/b10-7+
InChIKeyAHRJSQWZCFLZOI-JXMROGBWSA-N
MW393.45 g/mol
LogP2.44
Rot. Bonds5

About (E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide (PubChem CID 175255464) has the molecular formula C20H23N7O2 and a molecular weight of 393.45 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide
PubChem CID175255464
Molecular FormulaC20H23N7O2
Molecular Weight393.45 g/mol
Exact Mass393.19
IUPAC Name(E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide
SMILESCn1cnc2c(Nc3ccc(/C=C/C(=O)NO)cc3)nc(C3CCCCN3)nc21
InChIInChI=1S/C20H23N7O2/c1-27-12-22-17-19(24-18(25-20(17)27)15-4-2-3-11-21-15)23-14-8-5-13(6-9-14)7-10-16(28)26-29/h5-10,12,15,21,29H,2-4,11H2,1H3,(H,26,28)(H,23,24,25)/b10-7+
InChIKeyAHRJSQWZCFLZOI-JXMROGBWSA-N
XLogP2.44
TPSA116.99 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.45
LogP ≤ 52.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide (CID 175255464) is (E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide is Cn1cnc2c(Nc3ccc(/C=C/C(=O)NO)cc3)nc(C3CCCCN3)nc21.
What is the InChIKey of (E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide?
The InChIKey is AHRJSQWZCFLZOI-JXMROGBWSA-N. The full InChI is InChI=1S/C20H23N7O2/c1-27-12-22-17-19(24-18(25-20(17)27)15-4-2-3-11-21-15)23-14-8-5-13(6-9-14)7-10-16(28)26-29/h5-10,12,15,21,29H,2-4,11H2,1H3,(H,26,28)(H,23,24,25)/b10-7+.
What are the key properties of (E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide has a molecular weight of 393.45 g/mol, XLogP of 2.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide is sourced from PubChem (CID 175255464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).