(E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

C24H32N8O2 — CID 155546515

IUPAC(E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCCCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCN(C)CC3)nc21
InChIInChI=1S/C24H32N8O2/c1-3-4-10-32-17-26-21-22(27-24(28-23(21)32)31-13-11-30(2)12-14-31)25-16-19-7-5-6-18(15-19)8-9-20(33)29-34/h5-9,15,17,34H,3-4,10-14,16H2,1-2H3,(H,29,33)(H,25,27,28)/b9-8+
InChIKeyXQWUVQCEGRUELT-CMDGGOBGSA-N
MW464.57 g/mol
LogP2.51
Rot. Bonds9

About (E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 155546515) has the molecular formula C24H32N8O2 and a molecular weight of 464.57 g/mol. Its IUPAC name is (E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID155546515
Molecular FormulaC24H32N8O2
Molecular Weight464.57 g/mol
Exact Mass464.26
IUPAC Name(E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCCCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCN(C)CC3)nc21
InChIInChI=1S/C24H32N8O2/c1-3-4-10-32-17-26-21-22(27-24(28-23(21)32)31-13-11-30(2)12-14-31)25-16-19-7-5-6-18(15-19)8-9-20(33)29-34/h5-9,15,17,34H,3-4,10-14,16H2,1-2H3,(H,29,33)(H,25,27,28)/b9-8+
InChIKeyXQWUVQCEGRUELT-CMDGGOBGSA-N
XLogP2.51
TPSA111.44 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.57
LogP ≤ 52.51
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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Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 155546515) is (E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is CCCCn1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCN(C)CC3)nc21.
What is the InChIKey of (E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is XQWUVQCEGRUELT-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H32N8O2/c1-3-4-10-32-17-26-21-22(27-24(28-23(21)32)31-13-11-30(2)12-14-31)25-16-19-7-5-6-18(15-19)8-9-20(33)29-34/h5-9,15,17,34H,3-4,10-14,16H2,1-2H3,(H,29,33)(H,25,27,28)/b9-8+.
What are the key properties of (E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 464.57 g/mol, XLogP of 2.51, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-[[[9-butyl-2-(4-methylpiperazin-1-yl)purin-6-yl]amino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 155546515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).