piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone

C18H16F3N5O2S — CID 42634392

IUPACpiperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESO=C(c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1)N1CCNCC1
InChIInChI=1S/C18H16F3N5O2S/c19-18(20,21)28-12-3-1-11(2-4-12)25-15-13-9-14(29-16(13)24-10-23-15)17(27)26-7-5-22-6-8-26/h1-4,9-10,22H,5-8H2,(H,23,24,25)
InChIKeyJCSDWWOAIWNEQV-UHFFFAOYSA-N
MW423.42 g/mol
LogP3.38
Rot. Bonds4

About piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone

piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone (PubChem CID 42634392) has the molecular formula C18H16F3N5O2S and a molecular weight of 423.42 g/mol. Its IUPAC name is piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone.

Molecular Properties

Compound Namepiperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone
PubChem CID42634392
Molecular FormulaC18H16F3N5O2S
Molecular Weight423.42 g/mol
Exact Mass423.10
IUPAC Namepiperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone
SMILESO=C(c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1)N1CCNCC1
InChIInChI=1S/C18H16F3N5O2S/c19-18(20,21)28-12-3-1-11(2-4-12)25-15-13-9-14(29-16(13)24-10-23-15)17(27)26-7-5-22-6-8-26/h1-4,9-10,22H,5-8H2,(H,23,24,25)
InChIKeyJCSDWWOAIWNEQV-UHFFFAOYSA-N
XLogP3.38
TPSA79.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.42
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The IUPAC name of piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone (CID 42634392) is piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone.
What is the SMILES notation for piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The canonical SMILES for piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone is O=C(c1cc2c(Nc3ccc(OC(F)(F)F)cc3)ncnc2s1)N1CCNCC1.
What is the InChIKey of piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone?
The InChIKey is JCSDWWOAIWNEQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3N5O2S/c19-18(20,21)28-12-3-1-11(2-4-12)25-15-13-9-14(29-16(13)24-10-23-15)17(27)26-7-5-22-6-8-26/h1-4,9-10,22H,5-8H2,(H,23,24,25).
What are the key properties of piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone?
piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone has a molecular weight of 423.42 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for piperazin-1-yl-[4-[4-(trifluoromethoxy)anilino]thieno[2,3-d]pyrimidin-6-yl]methanone is sourced from PubChem (CID 42634392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).