(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

C27H32N10O3 — CID 118374622

IUPAC(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCn1c(CN(C)Cc2ccc(/C=C/C(=O)NO)cc2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C27H32N10O3/c1-3-37-21(17-35(2)16-19-6-4-18(5-7-19)8-9-22(38)34-39)31-23-25(36-10-12-40-13-11-36)32-24(33-26(23)37)20-14-29-27(28)30-15-20/h4-9,14-15,39H,3,10-13,16-17H2,1-2H3,(H,34,38)(H2,28,29,30)/b9-8+
InChIKeyMEBSEKQEBSTPFO-CMDGGOBGSA-N
MW544.62 g/mol
LogP1.87
Rot. Bonds9

About (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide

(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide (PubChem CID 118374622) has the molecular formula C27H32N10O3 and a molecular weight of 544.62 g/mol. Its IUPAC name is (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.

Molecular Properties

Compound Name(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
PubChem CID118374622
Molecular FormulaC27H32N10O3
Molecular Weight544.62 g/mol
Exact Mass544.27
IUPAC Name(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
SMILESCCn1c(CN(C)Cc2ccc(/C=C/C(=O)NO)cc2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21
InChIInChI=1S/C27H32N10O3/c1-3-37-21(17-35(2)16-19-6-4-18(5-7-19)8-9-22(38)34-39)31-23-25(36-10-12-40-13-11-36)32-24(33-26(23)37)20-14-29-27(28)30-15-20/h4-9,14-15,39H,3,10-13,16-17H2,1-2H3,(H,34,38)(H2,28,29,30)/b9-8+
InChIKeyMEBSEKQEBSTPFO-CMDGGOBGSA-N
XLogP1.87
TPSA160.44 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.62
LogP ≤ 51.87
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

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'}

Analyze (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide with MolForge

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Related Compounds

(E)-3-[4-[[2-[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-ylpurin-9-yl]ethylamino]methyl]phenyl]-N-hydroxyprop-2-enamide
CID 118374535
4-[[[2-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-9-propan-2-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide;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;N-[4-[9-ethyl-8-[[[4-[(1E)-3-(hydroxyamino)buta-1,3-dienyl]phenyl]methyl-methylamino]methyl]-6-morpholin-4-ylpurin-2-yl]phenyl]methanesulfonamide;4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]-N-methylbenzamide
CID 159514478
5-(8-ethyl-9-methyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 127049341
5-(9-ethyl-6-morpholin-4-ylpurin-2-yl)pyrimidin-2-amine
CID 143903048
(E)-N-hydroxy-3-(methylideneamino)-2-[(Z)-[methyl-[[9-methyl-2-(2-methylpyrimidin-5-yl)-6-morpholin-4-ylpurin-8-yl]methyl]amino]methyliminomethyl]prop-2-enamide
CID 145172477
1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]-2-hydroxyethanone
CID 45376102
4-[[[9-ethyl-2-(6-methoxy-3-pyridinyl)-6-morpholin-4-ylpurin-8-yl]methylamino]methyl]-N-methylbenzamide
CID 159750869
1-[4-[2-(2-aminopyrimidin-5-yl)-9-(2-methylpropyl)-6-morpholin-4-ylpurin-8-yl]piperazin-1-yl]ethanone;5-[9-(2-methylpropyl)-6-morpholin-4-yl-8-piperazin-1-ylpurin-2-yl]pyrimidin-2-amine
CID 158904520
2-[methyl-[[9-methyl-6-morpholin-4-yl-2-(4-propylphenyl)purin-8-yl]methyl]amino]pyrimidine-5-carbaldehyde
CID 134288234
tert-butyl N-[5-[8-ethyl-6-morpholin-4-yl-9-(2,2,2-trifluoroethyl)purin-2-yl]pyrimidin-2-yl]-N-methylcarbamate
CID 162558843
(E)-N-hydroxy-3-[1-[2-[methyl-[[2-[6-(methylamino)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]amino]ethyl]-2-propylbenzimidazol-5-yl]prop-2-enamide
CID 87268001
N-hydroxy-2-[[2-(4-methoxyphenyl)-9-methyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]pyrimidine-5-carboxamide
CID 122648343

Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The IUPAC name of (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) is (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide.
What is the SMILES notation for (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The canonical SMILES for (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is CCn1c(CN(C)Cc2ccc(/C=C/C(=O)NO)cc2)nc2c(N3CCOCC3)nc(-c3cnc(N)nc3)nc21.
What is the InChIKey of (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
The InChIKey is MEBSEKQEBSTPFO-CMDGGOBGSA-N. The full InChI is InChI=1S/C27H32N10O3/c1-3-37-21(17-35(2)16-19-6-4-18(5-7-19)8-9-22(38)34-39)31-23-25(36-10-12-40-13-11-36)32-24(33-26(23)37)20-14-29-27(28)30-15-20/h4-9,14-15,39H,3,10-13,16-17H2,1-2H3,(H,34,38)(H2,28,29,30)/b9-8+.
What are the key properties of (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide?
(E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide has a molecular weight of 544.62 g/mol, XLogP of 1.87, 9 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[[[2-(2-aminopyrimidin-5-yl)-9-ethyl-6-morpholin-4-ylpurin-8-yl]methyl-methylamino]methyl]phenyl]-N-hydroxyprop-2-enamide is sourced from PubChem (CID 118374622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).