N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine

C21H20N6O2S — CID 138682584

IUPACN-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)c3cc(-c4cnco4)sc3n2)c1
InChIInChI=1S/C21H20N6O2S/c1-14-3-2-4-15(9-14)11-23-26-21-24-19(27-5-7-28-8-6-27)16-10-18(30-20(16)25-21)17-12-22-13-29-17/h2-4,9-13H,5-8H2,1H3,(H,24,25,26)/b23-11+
InChIKeyKCENLUKZZQIBFH-FOKLQQMPSA-N
MW420.50 g/mol
LogP3.94
Rot. Bonds5

About N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine

N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine (PubChem CID 138682584) has the molecular formula C21H20N6O2S and a molecular weight of 420.50 g/mol. Its IUPAC name is N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine.

Molecular Properties

Compound NameN-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine
PubChem CID138682584
Molecular FormulaC21H20N6O2S
Molecular Weight420.50 g/mol
Exact Mass420.14
IUPAC NameN-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine
SMILESCc1cccc(/C=N/Nc2nc(N3CCOCC3)c3cc(-c4cnco4)sc3n2)c1
InChIInChI=1S/C21H20N6O2S/c1-14-3-2-4-15(9-14)11-23-26-21-24-19(27-5-7-28-8-6-27)16-10-18(30-20(16)25-21)17-12-22-13-29-17/h2-4,9-13H,5-8H2,1H3,(H,24,25,26)/b23-11+
InChIKeyKCENLUKZZQIBFH-FOKLQQMPSA-N
XLogP3.94
TPSA88.67 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.50
LogP ≤ 53.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(1-aminocyclopropyl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155732856
N,N-dimethyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-sulfonamide
CID 164784119
2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-pyridin-3-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 155343221
N-[(E)-(3-methylphenyl)methylideneamino]-4-[[5-[(3-methylphenyl)methyl]-1,3,4-thiadiazol-2-yl]methyl]-6-morpholin-4-ylpyrimidin-2-amine
CID 11641829
2-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-6-yl]-1-pyridin-4-ylethanone
CID 155350583
(5-methyl-1,2-oxazol-4-yl)-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]methanone
CID 155350725
N-methyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
CID 138682526
1-[4-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]prop-2-en-1-one
CID 164784133
(2S)-2-amino-3-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]butan-1-one
CID 155350585
N-cyclobutyl-2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidine-6-carboxamide
CID 155343098
(2R)-2-amino-4-methyl-1-[2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-5,7-dihydropyrrolo[3,4-d]pyrimidin-6-yl]pentan-1-one
CID 155350687
2-[(2E)-2-[(3-methylphenyl)methylidene]hydrazinyl]-4-morpholin-4-yl-N-(oxetan-3-yl)-5H-pyrrolo[3,2-d]pyrimidine-6-carboxamide
CID 138682644

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine?
The IUPAC name of N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine (CID 138682584) is N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine.
What is the SMILES notation for N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine?
The canonical SMILES for N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine is Cc1cccc(/C=N/Nc2nc(N3CCOCC3)c3cc(-c4cnco4)sc3n2)c1.
What is the InChIKey of N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine?
The InChIKey is KCENLUKZZQIBFH-FOKLQQMPSA-N. The full InChI is InChI=1S/C21H20N6O2S/c1-14-3-2-4-15(9-14)11-23-26-21-24-19(27-5-7-28-8-6-27)16-10-18(30-20(16)25-21)17-12-22-13-29-17/h2-4,9-13H,5-8H2,1H3,(H,24,25,26)/b23-11+.
What are the key properties of N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine?
N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine has a molecular weight of 420.50 g/mol, XLogP of 3.94, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3-methylphenyl)methylideneamino]-4-morpholin-4-yl-6-(1,3-oxazol-5-yl)thieno[2,3-d]pyrimidin-2-amine is sourced from PubChem (CID 138682584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).