4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

C20H27F3N8S — CID 143953420

IUPAC4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(c2nc(N3CCN(C)CC3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C20H27F3N8S/c1-3-4-13-11-14-16(30-9-10-31(15(24)12-30)18(25)20(21,22)23)26-19(27-17(14)32-13)29-7-5-28(2)6-8-29/h11,24-25H,3-10,12H2,1-2H3/b24-15+,25-18+
InChIKeyLNEOVHVOECPOAG-NZCNRJORSA-N
MW468.55 g/mol
LogP3.03
Rot. Bonds4

About 4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine

4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (PubChem CID 143953420) has the molecular formula C20H27F3N8S and a molecular weight of 468.55 g/mol. Its IUPAC name is 4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.

Molecular Properties

Compound Name4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
PubChem CID143953420
Molecular FormulaC20H27F3N8S
Molecular Weight468.55 g/mol
Exact Mass468.20
IUPAC Name4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine
SMILES[H]/N=C1\CN(c2nc(N3CCN(C)CC3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F
InChIInChI=1S/C20H27F3N8S/c1-3-4-13-11-14-16(30-9-10-31(15(24)12-30)18(25)20(21,22)23)26-19(27-17(14)32-13)29-7-5-28(2)6-8-29/h11,24-25H,3-10,12H2,1-2H3/b24-15+,25-18+
InChIKeyLNEOVHVOECPOAG-NZCNRJORSA-N
XLogP3.03
TPSA86.44 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500468.55
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The IUPAC name of 4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine (CID 143953420) is 4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine.
What is the SMILES notation for 4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The canonical SMILES for 4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is [H]/N=C1\CN(c2nc(N3CCN(C)CC3)nc3sc(CCC)cc23)CCN1/C(=N/[H])C(F)(F)F.
What is the InChIKey of 4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
The InChIKey is LNEOVHVOECPOAG-NZCNRJORSA-N. The full InChI is InChI=1S/C20H27F3N8S/c1-3-4-13-11-14-16(30-9-10-31(15(24)12-30)18(25)20(21,22)23)26-19(27-17(14)32-13)29-7-5-28(2)6-8-29/h11,24-25H,3-10,12H2,1-2H3/b24-15+,25-18+.
What are the key properties of 4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine?
4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine has a molecular weight of 468.55 g/mol, XLogP of 3.03, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(4-methylpiperazin-1-yl)-6-propylthieno[2,3-d]pyrimidin-4-yl]-1-(2,2,2-trifluoroethanimidoyl)piperazin-2-imine is sourced from PubChem (CID 143953420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).