ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate

C24H30F3N7O3S — CID 143953417

IUPACethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate
SMILES[H]/N=C1\CN(c2nc(C(=O)N3CCCC(C(=O)OCC)C3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C24H30F3N7O3S/c1-3-6-15-11-16-19(32-9-10-34(17(28)13-32)23(29)24(25,26)27)30-18(31-20(16)38-15)21(35)33-8-5-7-14(12-33)22(36)37-4-2/h11,14,28-29H,3-10,12-13H2,1-2H3/b28-17+,29-23+
InChIKeyXOAACLCOUXOZHQ-MYYQGUJESA-N
MW553.61 g/mol
LogP3.70
Rot. Bonds6

About ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate

ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate (PubChem CID 143953417) has the molecular formula C24H30F3N7O3S and a molecular weight of 553.61 g/mol. Its IUPAC name is ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate
PubChem CID143953417
Molecular FormulaC24H30F3N7O3S
Molecular Weight553.61 g/mol
Exact Mass553.21
IUPAC Nameethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate
SMILES[H]/N=C1\CN(c2nc(C(=O)N3CCCC(C(=O)OCC)C3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C24H30F3N7O3S/c1-3-6-15-11-16-19(32-9-10-34(17(28)13-32)23(29)24(25,26)27)30-18(31-20(16)38-15)21(35)33-8-5-7-14(12-33)22(36)37-4-2/h11,14,28-29H,3-10,12-13H2,1-2H3/b28-17+,29-23+
InChIKeyXOAACLCOUXOZHQ-MYYQGUJESA-N
XLogP3.70
TPSA126.57 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500553.61
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

Analyze ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate with MolForge

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Related Compounds

1-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylic acid
CID 58334020
4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
CID 143953420
4-[6-propyl-2-(pyridin-3-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
CID 143953359
2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol
CID 143953458
ethyl 1-(5-ethylthiophene-2-carbonyl)piperidine-3-carboxylate
CID 43409448
ethyl (3S)-1-(2-pyrrol-1-yl-1,3-benzothiazole-6-carbonyl)piperidine-3-carboxylate
CID 41089520
ethyl 1-(3-methylimidazole-4-carbonyl)piperidine-3-carboxylate
CID 103511701
ethyl 1-(4-methyl-1,3-thiazole-2-carbonyl)piperidine-3-carboxylate
CID 110696139
ethyl 1-[2-[4-(trifluoromethyl)phenyl]tetrazole-5-carbonyl]piperidine-3-carboxylate
CID 71791537
ethyl 1-(5-methyl-2-phenylpyrazolo[1,5-a]pyrimidine-7-carbonyl)piperidine-3-carboxylate
CID 42877502
ethyl 1-(5,9-dithia-1,7-diazatricyclo[6.3.0.02,6]undeca-2(6),3,7,10-tetraene-4-carbonyl)piperidine-3-carboxylate
CID 51185674
ethyl (3S)-1-(5-methylpyrazine-2-carbonyl)piperidine-3-carboxylate
CID 81345143

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate (CID 143953417) is ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate is [H]/N=C1\CN(c2nc(C(=O)N3CCCC(C(=O)OCC)C3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate?
The InChIKey is XOAACLCOUXOZHQ-MYYQGUJESA-N. The full InChI is InChI=1S/C24H30F3N7O3S/c1-3-6-15-11-16-19(32-9-10-34(17(28)13-32)23(29)24(25,26)27)30-18(31-20(16)38-15)21(35)33-8-5-7-14(12-33)22(36)37-4-2/h11,14,28-29H,3-10,12-13H2,1-2H3/b28-17+,29-23+.
What are the key properties of ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate?
ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate has a molecular weight of 553.61 g/mol, XLogP of 3.70, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidine-2-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 143953417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).