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

C22H27N7O3 — CID 155538438

IUPAC(E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
SMILESCC(C)n1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C22H27N7O3/c1-15(2)29-14-24-19-20(25-22(26-21(19)29)28-8-10-32-11-9-28)23-13-17-5-3-4-16(12-17)6-7-18(30)27-31/h3-7,12,14-15,31H,8-11,13H2,1-2H3,(H,27,30)(H,23,25,26)/b7-6+
InChIKeyHXJFYDSKJKWFNO-VOTSOKGWSA-N
MW437.50 g/mol
LogP2.37
Rot. Bonds7

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

(E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide (PubChem CID 155538438) has the molecular formula C22H27N7O3 and a molecular weight of 437.50 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
PubChem CID155538438
Molecular FormulaC22H27N7O3
Molecular Weight437.50 g/mol
Exact Mass437.22
IUPAC Name(E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
SMILESCC(C)n1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21
InChIInChI=1S/C22H27N7O3/c1-15(2)29-14-24-19-20(25-22(26-21(19)29)28-8-10-32-11-9-28)23-13-17-5-3-4-16(12-17)6-7-18(30)27-31/h3-7,12,14-15,31H,8-11,13H2,1-2H3,(H,27,30)(H,23,25,26)/b7-6+
InChIKeyHXJFYDSKJKWFNO-VOTSOKGWSA-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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Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide (CID 155538438) is (E)-N-hydroxy-3-[3-[[(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-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide is CC(C)n1cnc2c(NCc3cccc(/C=C/C(=O)NO)c3)nc(N3CCOCC3)nc21.
What is the InChIKey of (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
The InChIKey is HXJFYDSKJKWFNO-VOTSOKGWSA-N. The full InChI is InChI=1S/C22H27N7O3/c1-15(2)29-14-24-19-20(25-22(26-21(19)29)28-8-10-32-11-9-28)23-13-17-5-3-4-16(12-17)6-7-18(30)27-31/h3-7,12,14-15,31H,8-11,13H2,1-2H3,(H,27,30)(H,23,25,26)/b7-6+.
What are the key properties of (E)-N-hydroxy-3-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[3-[[(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-[3-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 155538438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).