ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate

C25H31N7O3S — CID 143572047

IUPACethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate
SMILES[H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CN3CCN(C(=O)OCC)CC3)cc2n1
InChIInChI=1S/C25H31N7O3S/c1-2-35-25(33)32-8-6-30(7-9-32)16-17-14-21-22(36-17)24(31-10-12-34-13-11-31)29-23(28-21)18-4-3-5-20(27)19(18)15-26/h3-5,14-15,26H,2,6-13,16,27H2,1H3/b26-15+
InChIKeyNYNGEXVQGAQPBR-CVKSISIWSA-N
MW509.64 g/mol
LogP3.05
Rot. Bonds6

About ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate (PubChem CID 143572047) has the molecular formula C25H31N7O3S and a molecular weight of 509.64 g/mol. Its IUPAC name is ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate
PubChem CID143572047
Molecular FormulaC25H31N7O3S
Molecular Weight509.64 g/mol
Exact Mass509.22
IUPAC Nameethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate
SMILES[H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CN3CCN(C(=O)OCC)CC3)cc2n1
InChIInChI=1S/C25H31N7O3S/c1-2-35-25(33)32-8-6-30(7-9-32)16-17-14-21-22(36-17)24(31-10-12-34-13-11-31)29-23(28-21)18-4-3-5-20(27)19(18)15-26/h3-5,14-15,26H,2,6-13,16,27H2,1H3/b26-15+
InChIKeyNYNGEXVQGAQPBR-CVKSISIWSA-N
XLogP3.05
TPSA120.90 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.64
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

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-hydroxy-N-methylacetamide
CID 130241822
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-1-piperazin-1-ylpropan-1-one
CID 143572398
N-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2-(3-methoxyphenyl)acetamide
CID 130242036
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
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-ethylbenzamide
CID 130241905
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
3-[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]-N-[2-(dimethylamino)ethyl]benzamide
CID 130241193
6-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-2-yl]pyridin-2-amine
CID 118234761
[2-[4-[[2-(1H-indazol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-2-oxoethyl] but-2-enoate
CID 67054491
5-[4-morpholin-4-yl-6-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-2-yl]pyrimidin-2-amine
CID 58234082
4-[[2-(1H-indol-4-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-N-(2-methoxyethyl)-N-methylpiperazine-1-carboxamide
CID 11497652

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate (CID 143572047) is ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate is [H]/N=C/c1c(N)cccc1-c1nc(N2CCOCC2)c2sc(CN3CCN(C(=O)OCC)CC3)cc2n1.
What is the InChIKey of ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate?
The InChIKey is NYNGEXVQGAQPBR-CVKSISIWSA-N. The full InChI is InChI=1S/C25H31N7O3S/c1-2-35-25(33)32-8-6-30(7-9-32)16-17-14-21-22(36-17)24(31-10-12-34-13-11-31)29-23(28-21)18-4-3-5-20(27)19(18)15-26/h3-5,14-15,26H,2,6-13,16,27H2,1H3/b26-15+.
What are the key properties of ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate has a molecular weight of 509.64 g/mol, XLogP of 3.05, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2-(3-amino-2-methanimidoylphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 143572047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).