(E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide

C21H25N7O2 — CID 155550218

IUPAC(E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
SMILESCn1cnc2c(NCc3ccc(/C=C/C(=O)NO)cc3)nc(N3CCCCC3)nc21
InChIInChI=1S/C21H25N7O2/c1-27-14-23-18-19(24-21(25-20(18)27)28-11-3-2-4-12-28)22-13-16-7-5-15(6-8-16)9-10-17(29)26-30/h5-10,14,30H,2-4,11-13H2,1H3,(H,26,29)(H,22,24,25)/b10-9+
InChIKeyXSEJZPTXWPHLMI-MDZDMXLPSA-N
MW407.48 g/mol
LogP2.48
Rot. Bonds6

About (E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide

(E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide (PubChem CID 155550218) has the molecular formula C21H25N7O2 and a molecular weight of 407.48 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
PubChem CID155550218
Molecular FormulaC21H25N7O2
Molecular Weight407.48 g/mol
Exact Mass407.21
IUPAC Name(E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
SMILESCn1cnc2c(NCc3ccc(/C=C/C(=O)NO)cc3)nc(N3CCCCC3)nc21
InChIInChI=1S/C21H25N7O2/c1-27-14-23-18-19(24-21(25-20(18)27)28-11-3-2-4-12-28)22-13-16-7-5-15(6-8-16)9-10-17(29)26-30/h5-10,14,30H,2-4,11-13H2,1H3,(H,26,29)(H,22,24,25)/b10-9+
InChIKeyXSEJZPTXWPHLMI-MDZDMXLPSA-N
XLogP2.48
TPSA108.20 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 52.48
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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Related Compounds

(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155542199
(E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 155546515
[1-[6-(benzylamino)-9-methylpurin-2-yl]pyrrolidin-2-yl]methanol
CID 10806944
(E)-N-hydroxy-3-[4-[(9-methyl-2-piperidin-2-ylpurin-6-yl)amino]phenyl]prop-2-enamide
CID 175255464
4-[[(3-bromo-1-methyl-6-piperidin-1-ylpyrazolo[3,4-d]pyrimidin-4-yl)amino]methyl]benzenesulfonamide
CID 156539162
[[(2R,3R,4R)-4-[6-(benzylamino)-2-pyrrolidin-1-ylpurin-9-yl]-3,4-dihydroxy-2-methoxybutoxy]-hydroxyphosphoryl]methylphosphonic acid
CID 130441347
1-[4-[6-(1,3-benzodioxol-5-ylmethylamino)-9-(3-phenylprop-2-enyl)purin-2-yl]-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 23908815
(E)-3-(4-methoxyphenyl)-N-[(2-piperidin-1-ylpyrimidin-4-yl)methyl]prop-2-enamide
CID 122353175
(E)-N-(2-aminophenyl)-3-[4-[[6-(benzylamino)-2-chloropurin-9-yl]methyl]phenyl]prop-2-enamide
CID 162672222
(E)-N-hydroxy-3-[4-[[[1-(4-methylanilino)isoquinolin-7-yl]amino]methyl]phenyl]prop-2-enamide
CID 122185150
2-[4-[1-[6-(benzylamino)-9-propan-2-ylpurin-2-yl]piperidin-4-yl]piperidin-1-yl]ethanol
CID 177372356
9-methyl-6-piperazin-1-yl-2-pyrrolidin-1-ylpurine
CID 15016744

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide (CID 155550218) is (E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide is Cn1cnc2c(NCc3ccc(/C=C/C(=O)NO)cc3)nc(N3CCCCC3)nc21.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
The InChIKey is XSEJZPTXWPHLMI-MDZDMXLPSA-N. The full InChI is InChI=1S/C21H25N7O2/c1-27-14-23-18-19(24-21(25-20(18)27)28-11-3-2-4-12-28)22-13-16-7-5-15(6-8-16)9-10-17(29)26-30/h5-10,14,30H,2-4,11-13H2,1H3,(H,26,29)(H,22,24,25)/b10-9+.
What are the key properties of (E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[(9-methyl-2-piperidin-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide has a molecular weight of 407.48 g/mol, XLogP of 2.48, 6 rotatable bonds, 3 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-1-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 155550218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).