(E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C21H25N7O3 — CID 155550660

IUPAC(E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C21H25N7O3/c1-2-27-14-23-18-19(24-21(25-20(18)27)28-8-10-31-11-9-28)22-13-16-5-3-4-15(12-16)6-7-17(29)26-30/h3-7,12,14,30H,2,8-11,13H2,1H3,(H,26,29)(H,22,24,25)/b7-6+
InChIKeyRSHKUDAKRMLDCT-VOTSOKGWSA-N
MW423.48 g/mol
LogP1.81
Rot. Bonds7

About (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 155550660) has the molecular formula C21H25N7O3 and a molecular weight of 423.48 g/mol. Its IUPAC name is (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID155550660
Molecular FormulaC21H25N7O3
Molecular Weight423.48 g/mol
Exact Mass423.20
IUPAC Name(E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C21H25N7O3/c1-2-27-14-23-18-19(24-21(25-20(18)27)28-8-10-31-11-9-28)22-13-16-5-3-4-15(12-16)6-7-17(29)26-30/h3-7,12,14,30H,2,8-11,13H2,1H3,(H,26,29)(H,22,24,25)/b7-6+
InChIKeyRSHKUDAKRMLDCT-VOTSOKGWSA-N
XLogP1.81
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.48
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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'}

Analyze (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 155550660) is (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is CCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21.
What is the InChIKey of (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is RSHKUDAKRMLDCT-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H25N7O3/c1-2-27-14-23-18-19(24-21(25-20(18)27)28-8-10-31-11-9-28)22-13-16-5-3-4-15(12-16)6-7-17(29)26-30/h3-7,12,14,30H,2,8-11,13H2,1H3,(H,26,29)(H,22,24,25)/b7-6+.
What are the key properties of (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 423.48 g/mol, XLogP of 1.81, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[(9-ethyl-2-morpholin-4-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 155550660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).