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

C27H30N8O4 — CID 118366995

IUPAC(E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1
InChIInChI=1S/C27H30N8O4/c1-38-23-9-7-21(17-29-23)25-31-26(34-12-14-39-15-13-34)24-27(32-25)35(18-30-24)11-10-28-16-20-4-2-19(3-5-20)6-8-22(36)33-37/h2-9,17-18,28,37H,10-16H2,1H3,(H,33,36)/b8-6+
InChIKeyJJHZCUMSOMYADJ-SOFGYWHQSA-N
MW530.59 g/mol
LogP2.04
Rot. Bonds10

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

(E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide (PubChem CID 118366995) has the molecular formula C27H30N8O4 and a molecular weight of 530.59 g/mol. Its IUPAC name is (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide
PubChem CID118366995
Molecular FormulaC27H30N8O4
Molecular Weight530.59 g/mol
Exact Mass530.24
IUPAC Name(E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide
SMILESCOc1ccc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1
InChIInChI=1S/C27H30N8O4/c1-38-23-9-7-21(17-29-23)25-31-26(34-12-14-39-15-13-34)24-27(32-25)35(18-30-24)11-10-28-16-20-4-2-19(3-5-20)6-8-22(36)33-37/h2-9,17-18,28,37H,10-16H2,1H3,(H,33,36)/b8-6+
InChIKeyJJHZCUMSOMYADJ-SOFGYWHQSA-N
XLogP2.04
TPSA139.55 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.59
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

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

N-(3-{[2-(4-amino-1,2,5-oxadiazol-3-yl)-1-ethyl-1H-imidazo[4,5-c]pyridin-6-yl]oxy}phenyl)-4-(morpholin-4-ylmethyl)benzamide
CID 16099861
4-[2-methyl-3-[(2~{R})-2-pyridin-2-yloxypropyl]imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336092
4-[2-Methyl-3-(2-pyridin-2-yloxyethyl)imidazo[4,5-b]pyridin-5-yl]pyridine-2,6-diamine
CID 135336101
N-hydroxy-2-[[2-(4-methoxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648343
2-[[9-ethyl-2-(4-methoxyphenyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]-N-hydroxypyrimidine-5-carboxamide
CID 122648344
N-hydroxy-2-[[2-(6-methoxy-3-pyridinyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648600
1-[4-[4-[(4-Imidazo[1,2-a]pyridin-3-yl-5-methylpyrimidin-2-yl)amino]-3-methoxyphenyl]piperazin-1-yl]ethanone
CID 56659844
Alflutinib
CID 118861389
GSK3 Inhibitor, 2
CID 70701949
3-(5-ethoxy-2-pyridinyl)-N-[(4-ethylphenyl)methyl]imidazo[4,5-b]pyridin-6-amine
CID 71520979
N-[5-[4-(dimethylamino)piperidin-1-yl]-6-methoxy-2-pyridinyl]-8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-amine
CID 90654466
8-[2-Methoxy-6-[[8-(4-methylcyclohexyl)-4,6,8,11-tetrazatricyclo[7.4.0.02,7]trideca-1(9),2,4,6,10,12-hexaen-5-yl]amino]-3-pyridinyl]-1,8-diazaspiro[4.5]decan-2-one
CID 90654471

Frequently Asked Questions

What is the IUPAC name of (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide?
The IUPAC name of (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide (CID 118366995) is (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide is COc1ccc(-c2nc(N3CCOCC3)c3ncn(CCNCc4ccc(/C=C/C(=O)NO)cc4)c3n2)cn1.
What is the InChIKey of (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide?
The InChIKey is JJHZCUMSOMYADJ-SOFGYWHQSA-N. The full InChI is InChI=1S/C27H30N8O4/c1-38-23-9-7-21(17-29-23)25-31-26(34-12-14-39-15-13-34)24-27(32-25)35(18-30-24)11-10-28-16-20-4-2-19(3-5-20)6-8-22(36)33-37/h2-9,17-18,28,37H,10-16H2,1H3,(H,33,36)/b8-6+.
What are the key properties of (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide?
(E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide has a molecular weight of 530.59 g/mol, XLogP of 2.04, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-hydroxy-3-[4-[[2-[2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]prop-2-enamide is sourced from PubChem (CID 118366995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).