4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

C24H26F3N7OS — CID 11692075

IUPAC4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESFC(F)(F)CN1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C24H26F3N7OS/c25-24(26,27)15-33-6-4-32(5-7-33)14-16-12-20-21(36-16)23(34-8-10-35-11-9-34)30-22(29-20)17-2-1-3-19-18(17)13-28-31-19/h1-3,12-13H,4-11,14-15H2,(H,28,31)
InChIKeyQGLBMLUOLGHQCQ-UHFFFAOYSA-N
MW517.58 g/mol
LogP3.75
Rot. Bonds5

About 4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 11692075) has the molecular formula C24H26F3N7OS and a molecular weight of 517.58 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID11692075
Molecular FormulaC24H26F3N7OS
Molecular Weight517.58 g/mol
Exact Mass517.19
IUPAC Name4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESFC(F)(F)CN1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C24H26F3N7OS/c25-24(26,27)15-33-6-4-32(5-7-33)14-16-12-20-21(36-16)23(34-8-10-35-11-9-34)30-22(29-20)17-2-1-3-19-18(17)13-28-31-19/h1-3,12-13H,4-11,14-15H2,(H,28,31)
InChIKeyQGLBMLUOLGHQCQ-UHFFFAOYSA-N
XLogP3.75
TPSA73.41 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500517.58
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 11692075) is 4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is FC(F)(F)CN1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is QGLBMLUOLGHQCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F3N7OS/c25-24(26,27)15-33-6-4-32(5-7-33)14-16-12-20-21(36-16)23(34-8-10-35-11-9-34)30-22(29-20)17-2-1-3-19-18(17)13-28-31-19/h1-3,12-13H,4-11,14-15H2,(H,28,31).
What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 517.58 g/mol, XLogP of 3.75, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-6-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 11692075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).