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

C22H27N7O3 — CID 155542199

IUPAC(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
SMILESCC(C)n1cnc2c(NCc3ccc(/C=C/C(=O)NO)cc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C22H27N7O3/c1-15(2)29-14-24-19-20(25-22(26-21(19)29)28-9-11-32-12-10-28)23-13-17-5-3-16(4-6-17)7-8-18(30)27-31/h3-8,14-15,31H,9-13H2,1-2H3,(H,27,30)(H,23,25,26)/b8-7+
InChIKeyPEOGWPBLYOWJGS-BQYQJAHWSA-N
MW437.50 g/mol
LogP2.37
Rot. Bonds7

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

(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide (PubChem CID 155542199) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
PubChem CID155542199
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
SMILESCC(C)n1cnc2c(NCc3ccc(/C=C/C(=O)NO)cc3)nc(N3CCOCC3)nc21
InChIInChI=1S/C22H27N7O3/c1-15(2)29-14-24-19-20(25-22(26-21(19)29)28-9-11-32-12-10-28)23-13-17-5-3-16(4-6-17)7-8-18(30)27-31/h3-8,14-15,31H,9-13H2,1-2H3,(H,27,30)(H,23,25,26)/b8-7+
InChIKeyPEOGWPBLYOWJGS-BQYQJAHWSA-N
XLogP2.37
TPSA117.43 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.50
LogP ≤ 52.37
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'}

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Related Compounds

(E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155550218
(E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 155546515
N-benzyl-2-(3,4-dihydro-1H-isoquinolin-2-yl)-9-propan-2-ylpurin-6-amine
CID 117081135
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 177372356
2-[4-(1,3-benzodioxol-5-ylmethyl)piperazin-1-yl]-N-benzyl-9-propan-2-ylpurin-6-amine
CID 117081191
N-hydroxy-6-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methylamino]hexanamide
CID 118374649
2-(3-methylpiperazin-1-yl)-N-[(4-phenylphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 174206898
3-methyl-4-[6-[(4-phenylphenyl)methylamino]-9-propan-2-ylpurin-2-yl]piperazine-1-carboxylic acid
CID 175527908
N-hydroxy-5-[[3-(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)phenyl]methoxy]pentanamide
CID 118366949
ethyl 2-[[[9-(1-ethoxypropan-2-yl)-2-morpholin-4-ylpurin-6-yl]amino]methyl]-1H-benzimidazole-4-carboxylate
CID 50930768
2-methoxy-6-[[(2-piperazin-1-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenol
CID 71579158
2-fluoro-N-[(4-methoxyphenyl)methyl]-9-propan-2-ylpurin-6-amine
CID 142641893

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide (CID 155542199) is (E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide is CC(C)n1cnc2c(NCc3ccc(/C=C/C(=O)NO)cc3)nc(N3CCOCC3)nc21.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
The InChIKey is PEOGWPBLYOWJGS-BQYQJAHWSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-15(2)29-14-24-19-20(25-22(26-21(19)29)28-9-11-32-12-10-28)23-13-17-5-3-16(4-6-17)7-8-18(30)27-31/h3-8,14-15,31H,9-13H2,1-2H3,(H,27,30)(H,23,25,26)/b8-7+.
What are the key properties of (E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide has a molecular weight of 437.50 g/mol, XLogP of 2.37, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 155542199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).