(E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

C25H28N10O3 — CID 118374535

IUPAC(E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESNc1ncc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1
InChIInChI=1S/C25H28N10O3/c26-25-28-14-19(15-29-25)22-31-23(34-9-11-38-12-10-34)21-24(32-22)35(16-30-21)8-7-27-13-18-3-1-17(2-4-18)5-6-20(36)33-37/h1-6,14-16,27,37H,7-13H2,(H,33,36)(H2,26,28,29)/b6-5+
InChIKeyOEHABLKFQZZGAJ-AATRIKPKSA-N
MW516.57 g/mol
LogP1.01
Rot. Bonds9

About (E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 118374535) has the molecular formula C25H28N10O3 and a molecular weight of 516.57 g/mol. Its IUPAC name is (E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID118374535
Molecular FormulaC25H28N10O3
Molecular Weight516.57 g/mol
Exact Mass516.23
IUPAC Name(E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESNc1ncc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1
InChIInChI=1S/C25H28N10O3/c26-25-28-14-19(15-29-25)22-31-23(34-9-11-38-12-10-34)21-24(32-22)35(16-30-21)8-7-27-13-18-3-1-17(2-4-18)5-6-20(36)33-37/h1-6,14-16,27,37H,7-13H2,(H,33,36)(H2,26,28,29)/b6-5+
InChIKeyOEHABLKFQZZGAJ-AATRIKPKSA-N
XLogP1.01
TPSA169.23 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.57
LogP ≤ 51.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118374622
5-[6-morpholin-4-yl-9-(3-morpholin-4-ylpropyl)purin-2-yl]pyrimidin-2-amine
CID 66909825
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
(E)-3-[4-[[[2-(4-aminophenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 59474308
7-[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]-1-hydroxyheptan-2-one
CID 126580532
1-[4-[[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]methyl]phenyl]-2-hydroxyethanone
CID 159245169
7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide
CID 126580548
3-[2-[2-[(2-methylpropan-2-yl)oxycarbonylamino]pyrimidin-5-yl]-6-morpholin-4-ylpurin-9-yl]propanoic acid
CID 66909826
1-[4-[[2-(6-amino-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]methyl]phenyl]propan-1-one
CID 159646523
5-(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 127049341
(E)-N-hydroxy-3-[4-[[(2-morpholin-4-yl-9-propan-2-ylpurin-6-yl)amino]methyl]phenyl]prop-2-enamide
CID 155542199
7-[2-(2-aminopyrimidin-5-yl)-6-[4-(hydroxymethyl)piperidin-1-yl]purin-9-yl]-N-hydroxyheptanamide;7-[2-(2-aminopyrimidin-5-yl)-6-(4-hydroxypiperidin-1-yl)purin-9-yl]-N-methylheptanamide;N-[8-(2,6-dimorpholin-4-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;N-[8-(2,6-dipyrrolidin-1-ylpurin-9-yl)oct-1-en-2-yl]hydroxylamine;7-[2-[3-(hydroxymethyl)phenyl]-6-[4-(hydroxymethyl)piperidin-1-yl]purin-9-yl]-N-methylheptanamide
CID 161183298

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (CID 118374535) is (E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is Nc1ncc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1.
What is the InChIKey of (E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is OEHABLKFQZZGAJ-AATRIKPKSA-N. The full InChI is InChI=1S/C25H28N10O3/c26-25-28-14-19(15-29-25)22-31-23(34-9-11-38-12-10-34)21-24(32-22)35(16-30-21)8-7-27-13-18-3-1-17(2-4-18)5-6-20(36)33-37/h1-6,14-16,27,37H,7-13H2,(H,33,36)(H2,26,28,29)/b6-5+.
What are the key properties of (E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 516.57 g/mol, XLogP of 1.01, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 118374535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).