(E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C21H25N7O2 — CID 155532162

IUPAC(E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCCC3)nc21
InChIInChI=1S/C21H25N7O2/c1-2-27-14-23-18-19(24-21(25-20(18)27)28-10-3-4-11-28)22-13-16-7-5-6-15(12-16)8-9-17(29)26-30/h5-9,12,14,30H,2-4,10-11,13H2,1H3,(H,26,29)(H,22,24,25)/b9-8+
InChIKeyGIILTUZZDFHQBA-CMDGGOBGSA-N
MW407.48 g/mol
LogP2.58
Rot. Bonds7

About (E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 155532162) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID155532162
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCCC3)nc21
InChIInChI=1S/C21H25N7O2/c1-2-27-14-23-18-19(24-21(25-20(18)27)28-10-3-4-11-28)22-13-16-7-5-6-15(12-16)8-9-17(29)26-30/h5-9,12,14,30H,2-4,10-11,13H2,1H3,(H,26,29)(H,22,24,25)/b9-8+
InChIKeyGIILTUZZDFHQBA-CMDGGOBGSA-N
XLogP2.58
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.58
H-Bond Donors ≤ 53
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)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 155532162) is (E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is CCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCCC3)nc21.
What is the InChIKey of (E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is GIILTUZZDFHQBA-CMDGGOBGSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-2-27-14-23-18-19(24-21(25-20(18)27)28-10-3-4-11-28)22-13-16-7-5-6-15(12-16)8-9-17(29)26-30/h5-9,12,14,30H,2-4,10-11,13H2,1H3,(H,26,29)(H,22,24,25)/b9-8+.
What are the key properties of (E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 407.48 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[(9-ethyl-2-pyrrolidin-1-ylpurin-6-yl)amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 155532162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).