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

C21H24N6O3S — CID 130241822

IUPACN-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide
SMILES[H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CN(C)C(=O)CO)cc2n1
InChIInChI=1S/C21H24N6O3S/c1-26(18(29)12-28)11-13-9-17-19(31-13)21(27-5-7-30-8-6-27)25-20(24-17)14-3-2-4-16(23)15(14)10-22/h2-4,9-10,22,28H,5-8,11-12,23H2,1H3/b22-10+
InChIKeyDDNBLXFWOKDKSC-LSHDLFTRSA-N
MW440.53 g/mol
LogP1.73
Rot. Bonds6

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

N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide (PubChem CID 130241822) has the molecular formula C21H24N6O3S and a molecular weight of 440.53 g/mol. Its IUPAC name is N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide.

Molecular Properties

Compound NameN-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide
PubChem CID130241822
Molecular FormulaC21H24N6O3S
Molecular Weight440.53 g/mol
Exact Mass440.16
IUPAC NameN-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide
SMILES[H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CN(C)C(=O)CO)cc2n1
InChIInChI=1S/C21H24N6O3S/c1-26(18(29)12-28)11-13-9-17-19(31-13)21(27-5-7-30-8-6-27)25-20(24-17)14-3-2-4-16(23)15(14)10-22/h2-4,9-10,22,28H,5-8,11-12,23H2,1H3/b22-10+
InChIKeyDDNBLXFWOKDKSC-LSHDLFTRSA-N
XLogP1.73
TPSA128.66 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.53
LogP ≤ 51.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

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
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
N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide
CID 130242036
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 130241193
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide
CID 130241905
N-[[2-(2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylformamide
CID 143572370
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-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-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-methylprop-2-enamide
CID 58441410
N-(dimethylsulfamoyl)-1-[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-methylmethanamine
CID 67189129
4-[6-[[(5-ethoxycarbonylpyrimidin-2-yl)-methylamino]methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]-2,3-dihydroindole-1-carboxylic acid
CID 67145629

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide?
The IUPAC name of N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide (CID 130241822) is N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide.
What is the SMILES notation for N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide?
The canonical SMILES for N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide is [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CN(C)C(=O)CO)cc2n1.
What is the InChIKey of N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide?
The InChIKey is DDNBLXFWOKDKSC-LSHDLFTRSA-N. The full InChI is InChI=1S/C21H24N6O3S/c1-26(18(29)12-28)11-13-9-17-19(31-13)21(27-5-7-30-8-6-27)25-20(24-17)14-3-2-4-16(23)15(14)10-22/h2-4,9-10,22,28H,5-8,11-12,23H2,1H3/b22-10+.
What are the key properties of N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide?
N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide has a molecular weight of 440.53 g/mol, XLogP of 1.73, 6 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-hydroxy-N-methylacetamide is sourced from PubChem (CID 130241822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).