4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

C18H17F3N6O2S — CID 118611759

IUPAC4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESNc1nc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ccsc2n1
InChIInChI=1S/C18H17F3N6O2S/c19-18(20,21)29-12-3-1-11(2-4-12)23-17(28)27-8-6-26(7-9-27)14-13-5-10-30-15(13)25-16(22)24-14/h1-5,10H,6-9H2,(H,23,28)(H2,22,24,25)
InChIKeyXDNAMPZAQXIBRC-UHFFFAOYSA-N
MW438.44 g/mol
LogP3.53
Rot. Bonds3

About 4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide

4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (PubChem CID 118611759) has the molecular formula C18H17F3N6O2S and a molecular weight of 438.44 g/mol. Its IUPAC name is 4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
PubChem CID118611759
Molecular FormulaC18H17F3N6O2S
Molecular Weight438.44 g/mol
Exact Mass438.11
IUPAC Name4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
SMILESNc1nc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ccsc2n1
InChIInChI=1S/C18H17F3N6O2S/c19-18(20,21)29-12-3-1-11(2-4-12)23-17(28)27-8-6-26(7-9-27)14-13-5-10-30-15(13)25-16(22)24-14/h1-5,10H,6-9H2,(H,23,28)(H2,22,24,25)
InChIKeyXDNAMPZAQXIBRC-UHFFFAOYSA-N
XLogP3.53
TPSA96.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.44
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

4-(5-amino-[1,3]thiazolo[5,4-d]pyrimidin-7-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122444097
(3S)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 118611796
(3R)-4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-(4-methoxyphenyl)-3-methylpiperazine-1-carboxamide
CID 118611787
4-[2-amino-5-(trifluoromethyl)thieno[2,3-d]pyrimidin-4-yl]-N-(4-methoxyphenyl)piperazine-1-carboxamide
CID 140656979
1-[4-(2-aminothieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenoxy)ethanone
CID 46231786
4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 3867518
N-[4-(trifluoromethoxy)phenyl]pyrrolidine-1-carboxamide
CID 47193651
4-[6-(dimethylamino)-2-methylpyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122340214
4-(2-piperidin-1-ylpyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122344063
4-(5-nitro-2-pyridinyl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 2795845
4-(2-amino-6-phenylthieno[2,3-d]pyrimidin-4-yl)-N-(4-chlorophenyl)piperazine-1-carboxamide
CID 56942033
4-[2-methyl-6-(pyridin-2-ylamino)pyrimidin-4-yl]-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide
CID 122349864

Frequently Asked Questions

What is the IUPAC name of 4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The IUPAC name of 4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide (CID 118611759) is 4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is Nc1nc(N2CCN(C(=O)Nc3ccc(OC(F)(F)F)cc3)CC2)c2ccsc2n1.
What is the InChIKey of 4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
The InChIKey is XDNAMPZAQXIBRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17F3N6O2S/c19-18(20,21)29-12-3-1-11(2-4-12)23-17(28)27-8-6-26(7-9-27)14-13-5-10-30-15(13)25-16(22)24-14/h1-5,10H,6-9H2,(H,23,28)(H2,22,24,25).
What are the key properties of 4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide?
4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide has a molecular weight of 438.44 g/mol, XLogP of 3.53, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminothieno[2,3-d]pyrimidin-4-yl)-N-[4-(trifluoromethoxy)phenyl]piperazine-1-carboxamide is sourced from PubChem (CID 118611759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).