2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol

C18H25F2N7O2S — CID 143953458

IUPAC2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol
SMILES[H]/N=C1\CN(c2nc(OCCO)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)CN
InChIInChI=1S/C18H25F2N7O2S/c1-2-3-11-8-12-14(24-17(29-7-6-28)25-15(12)30-11)26-4-5-27(13(22)9-26)16(23)18(19,20)10-21/h8,22-23,28H,2-7,9-10,21H2,1H3/b22-13+,23-16+
InChIKeyBZOBYZKRFLJPIF-WRXOINPPSA-N
MW441.51 g/mol
LogP1.69
Rot. Bonds8

About 2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol

2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol (PubChem CID 143953458) has the molecular formula C18H25F2N7O2S and a molecular weight of 441.51 g/mol. Its IUPAC name is 2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol.

Molecular Properties

Compound Name2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol
PubChem CID143953458
Molecular FormulaC18H25F2N7O2S
Molecular Weight441.51 g/mol
Exact Mass441.18
IUPAC Name2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol
SMILES[H]/N=C1\CN(c2nc(OCCO)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)CN
InChIInChI=1S/C18H25F2N7O2S/c1-2-3-11-8-12-14(24-17(29-7-6-28)25-15(12)30-11)26-4-5-27(13(22)9-26)16(23)18(19,20)10-21/h8,22-23,28H,2-7,9-10,21H2,1H3/b22-13+,23-16+
InChIKeyBZOBYZKRFLJPIF-WRXOINPPSA-N
XLogP1.69
TPSA135.44 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.51
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol
CID 143953498
4-[6-propyl-2-(pyridin-3-ylmethoxy)thieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
CID 143953359
4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
CID 143953420
2-[[4-[3-imino-4-(2,2,2-trifluoroethanimidoyl)piperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]amino]-1,3-thiazole-4-carboxylic acid
CID 143953470
4-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxybutan-1-amine
CID 58334393
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
2-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethylamino]ethanol
CID 58333893
4-[2-(6,7-dimethoxy-1-propyl-3,4-dihydro-1H-isoquinolin-2-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
CID 143953384
1,1,1-trifluoro-N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]methanesulfonamide
CID 58334127
2-[6-methyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethanol
CID 91380223
2-phenylmethoxy-6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334131
N-[2-[6-propyl-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidin-2-yl]oxyethyl]pyridine-2-carboxamide
CID 58334011

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol?
The IUPAC name of 2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol (CID 143953458) is 2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol.
What is the SMILES notation for 2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol?
The canonical SMILES for 2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol is [H]/N=C1\CN(c2nc(OCCO)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)CN.
What is the InChIKey of 2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol?
The InChIKey is BZOBYZKRFLJPIF-WRXOINPPSA-N. The full InChI is InChI=1S/C18H25F2N7O2S/c1-2-3-11-8-12-14(24-17(29-7-6-28)25-15(12)30-11)26-4-5-27(13(22)9-26)16(23)18(19,20)10-21/h8,22-23,28H,2-7,9-10,21H2,1H3/b22-13+,23-16+.
What are the key properties of 2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol?
2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol has a molecular weight of 441.51 g/mol, XLogP of 1.69, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol is sourced from PubChem (CID 143953458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).