3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide

C26H26N6O2S — CID 130241905

IUPAC3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide
SMILES[H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(-c3cccc(C(=O)NCC)c3)cc2n1
InChIInChI=1S/C26H26N6O2S/c1-2-29-26(33)17-6-3-5-16(13-17)22-14-21-23(35-22)25(32-9-11-34-12-10-32)31-24(30-21)18-7-4-8-20(28)19(18)15-27/h3-8,13-15,27H,2,9-12,28H2,1H3,(H,29,33)/b27-15+
InChIKeyOGYAAELYEIGGTF-JFLMPSFJSA-N
MW486.60 g/mol
LogP4.19
Rot. Bonds6

About 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide

3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide (PubChem CID 130241905) has the molecular formula C26H26N6O2S and a molecular weight of 486.60 g/mol. Its IUPAC name is 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide.

Molecular Properties

Compound Name3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide
PubChem CID130241905
Molecular FormulaC26H26N6O2S
Molecular Weight486.60 g/mol
Exact Mass486.18
IUPAC Name3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide
SMILES[H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(-c3cccc(C(=O)NCC)c3)cc2n1
InChIInChI=1S/C26H26N6O2S/c1-2-29-26(33)17-6-3-5-16(13-17)22-14-21-23(35-22)25(32-9-11-34-12-10-32)31-24(30-21)18-7-4-8-20(28)19(18)15-27/h3-8,13-15,27H,2,9-12,28H2,1H3,(H,29,33)/b27-15+
InChIKeyOGYAAELYEIGGTF-JFLMPSFJSA-N
XLogP4.19
TPSA117.22 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.60
LogP ≤ 54.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 130241193
N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide
CID 130242036
N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide
CID 130241822
ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate
CID 143572047
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one
CID 143572398
1-[4-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-6-phenylhex-5-ene-1,4-dione
CID 123646757
2-methanimidoyl-3-[4-morpholin-4-yl-6-[(4-morpholin-4-ylsulfinylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]aniline
CID 143572141
3-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]benzoic acid
CID 25109374
2-amino-1-[4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[2,3-d]pyrimidin-6-yl]methyl]piperazin-1-yl]ethanone
CID 143572106
N-[[2-(2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylformamide
CID 143572370
(2S)-1-[3-[2-(6-amino-3-pyridinyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]phenyl]sulfonylpropan-2-ol
CID 59829562
3-[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]aniline
CID 59592979

Frequently Asked Questions

What is the IUPAC name of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide?
The IUPAC name of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide (CID 130241905) is 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide.
What is the SMILES notation for 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide?
The canonical SMILES for 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide is [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(-c3cccc(C(=O)NCC)c3)cc2n1.
What is the InChIKey of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide?
The InChIKey is OGYAAELYEIGGTF-JFLMPSFJSA-N. The full InChI is InChI=1S/C26H26N6O2S/c1-2-29-26(33)17-6-3-5-16(13-17)22-14-21-23(35-22)25(32-9-11-34-12-10-32)31-24(30-21)18-7-4-8-20(28)19(18)15-27/h3-8,13-15,27H,2,9-12,28H2,1H3,(H,29,33)/b27-15+.
What are the key properties of 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide?
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide has a molecular weight of 486.60 g/mol, XLogP of 4.19, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide is sourced from PubChem (CID 130241905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).