[2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate

C22H27N5O2S — CID 142150558

IUPAC[2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate
SMILESCC(=O)OCC(C)(C)c1cc2c(N/N=C/c3ccc(CN(C)C)cc3)ncnc2s1
InChIInChI=1S/C22H27N5O2S/c1-15(28)29-13-22(2,3)19-10-18-20(23-14-24-21(18)30-19)26-25-11-16-6-8-17(9-7-16)12-27(4)5/h6-11,14H,12-13H2,1-5H3,(H,23,24,26)/b25-11+
InChIKeyAELKMVIMHUQTPL-OPEKNORGSA-N
MW425.56 g/mol
LogP4.04
Rot. Bonds8

About [2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate

[2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate (PubChem CID 142150558) has the molecular formula C22H27N5O2S and a molecular weight of 425.56 g/mol. Its IUPAC name is [2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate.

Molecular Properties

Compound Name[2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate
PubChem CID142150558
Molecular FormulaC22H27N5O2S
Molecular Weight425.56 g/mol
Exact Mass425.19
IUPAC Name[2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate
SMILESCC(=O)OCC(C)(C)c1cc2c(N/N=C/c3ccc(CN(C)C)cc3)ncnc2s1
InChIInChI=1S/C22H27N5O2S/c1-15(28)29-13-22(2,3)19-10-18-20(23-14-24-21(18)30-19)26-25-11-16-6-8-17(9-7-16)12-27(4)5/h6-11,14H,12-13H2,1-5H3,(H,23,24,26)/b25-11+
InChIKeyAELKMVIMHUQTPL-OPEKNORGSA-N
XLogP4.04
TPSA79.71 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.56
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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

2-[4-[2-[[4-(aminomethyl)phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropan-1-ol
CID 139987623
methyl 4-[(E)-[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 46227453
methyl 4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 75178783
6-tert-butyl-N-[[4-[(dimethylamino)methyl]-3-fluorophenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 139987573
2-[[4-[[(6-tert-butylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]methyl]isoindole-1,3-dione
CID 139987704
6-tert-butyl-N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 139987613
N-[[6-(aminomethyl)-2-pyridinyl]methylideneamino]-6-tert-butylthieno[2,3-d]pyrimidin-4-amine
CID 75054373
6-tert-butyl-N-[(2-propan-2-yl-1,3-dihydroisoindol-5-yl)methylideneamino]thieno[2,3-d]pyrimidin-4-amine
CID 75178763
6-(1-fluoro-2-methylpropan-2-yl)-N-[(E)-[4-(methylaminomethyl)-1,3-thiazol-2-yl]methylideneamino]thieno[2,3-d]pyrimidin-4-amine;dihydrochloride
CID 53493571
methyl 4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]benzoate
CID 6292670
methyl 4-[(5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-ylhydrazinylidene)methyl]benzoate
CID 3856017
N-[4-[(Z)-[(5,6-dimethylthieno[2,3-d]pyrimidin-4-yl)hydrazinylidene]methyl]phenyl]acetamide
CID 6272660

Frequently Asked Questions

What is the IUPAC name of [2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate?
The IUPAC name of [2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate (CID 142150558) is [2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate.
What is the SMILES notation for [2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate?
The canonical SMILES for [2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate is CC(=O)OCC(C)(C)c1cc2c(N/N=C/c3ccc(CN(C)C)cc3)ncnc2s1.
What is the InChIKey of [2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate?
The InChIKey is AELKMVIMHUQTPL-OPEKNORGSA-N. The full InChI is InChI=1S/C22H27N5O2S/c1-15(28)29-13-22(2,3)19-10-18-20(23-14-24-21(18)30-19)26-25-11-16-6-8-17(9-7-16)12-27(4)5/h6-11,14H,12-13H2,1-5H3,(H,23,24,26)/b25-11+.
What are the key properties of [2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate?
[2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate has a molecular weight of 425.56 g/mol, XLogP of 4.04, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-[(2E)-2-[[4-[(dimethylamino)methyl]phenyl]methylidene]hydrazinyl]thieno[2,3-d]pyrimidin-6-yl]-2-methylpropyl] acetate is sourced from PubChem (CID 142150558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).