3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol

C18H26N6O2S — CID 143953498

IUPAC3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol
SMILES[H]/N=C(\C)N1CCN(c2nc(OCCCO)nc3sc(CCC)cc23)C/C1=N\[H]
InChIInChI=1S/C18H26N6O2S/c1-3-5-13-10-14-16(23-6-7-24(12(2)19)15(20)11-23)21-18(22-17(14)27-13)26-9-4-8-25/h10,19-20,25H,3-9,11H2,1-2H3/b19-12+,20-15+
InChIKeyRYXNVRNNBVPTAW-IRVPIMSSSA-N
MW390.51 g/mol
LogP2.50
Rot. Bonds7

About 3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol

3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol (PubChem CID 143953498) has the molecular formula C18H26N6O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol.

Molecular Properties

Compound Name3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol
PubChem CID143953498
Molecular FormulaC18H26N6O2S
Molecular Weight390.51 g/mol
Exact Mass390.18
IUPAC Name3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol
SMILES[H]/N=C(\C)N1CCN(c2nc(OCCCO)nc3sc(CCC)cc23)C/C1=N\[H]
InChIInChI=1S/C18H26N6O2S/c1-3-5-13-10-14-16(23-6-7-24(12(2)19)15(20)11-23)21-18(22-17(14)27-13)26-9-4-8-25/h10,19-20,25H,3-9,11H2,1-2H3/b19-12+,20-15+
InChIKeyRYXNVRNNBVPTAW-IRVPIMSSSA-N
XLogP2.50
TPSA109.42 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.51
LogP ≤ 52.50
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[4-(3-amino-2,2-difluoropropanimidoyl)-3-iminopiperazin-1-yl]-6-propylthieno[2,3-d]pyrimidin-2-yl]oxyethanol
CID 143953458
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-[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-[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
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-[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
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-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
6-propyl-2-(pyridin-4-ylmethoxy)-4-[3-(trifluoromethyl)-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl]thieno[2,3-d]pyrimidine
CID 58334059

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol?
The IUPAC name of 3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol (CID 143953498) is 3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol.
What is the SMILES notation for 3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol?
The canonical SMILES for 3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol is [H]/N=C(\C)N1CCN(c2nc(OCCCO)nc3sc(CCC)cc23)C/C1=N\[H].
What is the InChIKey of 3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol?
The InChIKey is RYXNVRNNBVPTAW-IRVPIMSSSA-N. The full InChI is InChI=1S/C18H26N6O2S/c1-3-5-13-10-14-16(23-6-7-24(12(2)19)15(20)11-23)21-18(22-17(14)27-13)26-9-4-8-25/h10,19-20,25H,3-9,11H2,1-2H3/b19-12+,20-15+.
What are the key properties of 3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol?
3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol has a molecular weight of 390.51 g/mol, XLogP of 2.50, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-ethanimidoyl-3-iminopiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-2-yl]oxypropan-1-ol is sourced from PubChem (CID 143953498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).