2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide

C17H19F5N6O2S — CID 90767066

IUPAC2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide
SMILESCC(F)(F)c1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)nc(NC(=O)CN)nc2s1
InChIInChI=1S/C17H19F5N6O2S/c1-16(18,19)10-6-9-13(25-15(24-11(29)8-23)26-14(9)31-10)28-4-2-27(3-5-28)12(30)7-17(20,21)22/h6H,2-5,7-8,23H2,1H3,(H,24,25,26,29)
InChIKeyDKLPAVCXMOFMGH-UHFFFAOYSA-N
MW466.44 g/mol
LogP2.30
Rot. Bonds5

About 2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide

2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide (PubChem CID 90767066) has the molecular formula C17H19F5N6O2S and a molecular weight of 466.44 g/mol. Its IUPAC name is 2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide.

Molecular Properties

Compound Name2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide
PubChem CID90767066
Molecular FormulaC17H19F5N6O2S
Molecular Weight466.44 g/mol
Exact Mass466.12
IUPAC Name2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide
SMILESCC(F)(F)c1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)nc(NC(=O)CN)nc2s1
InChIInChI=1S/C17H19F5N6O2S/c1-16(18,19)10-6-9-13(25-15(24-11(29)8-23)26-14(9)31-10)28-4-2-27(3-5-28)12(30)7-17(20,21)22/h6H,2-5,7-8,23H2,1H3,(H,24,25,26,29)
InChIKeyDKLPAVCXMOFMGH-UHFFFAOYSA-N
XLogP2.30
TPSA104.45 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.44
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide with MolForge

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Related Compounds

N-[4-(4-acetylpiperazin-1-yl)-6-ethylthieno[2,3-d]pyrimidin-2-yl]-2-aminoacetamide
CID 91124246
(2S)-3-amino-2-[[6-ethyl-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]propanamide
CID 59777494
2-amino-N-[4-[4-(cyclobutanecarbonyl)piperazin-1-yl]-6-ethylthieno[2,3-d]pyrimidin-2-yl]acetamide
CID 91245127
2-amino-2-methyl-1-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]propan-1-one
CID 86779760
3,3,3-trifluoro-1-[4-(6-methyl-2-pyrrolidin-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122339575
1-[4-[6-ethyl-2-(3-hydroxypropylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 11950156
1-[4-[6-ethyl-2-(furan-2-ylmethylamino)thieno[2,3-d]pyrimidin-4-yl]piperazin-1-yl]-2-phenylethanone
CID 11950157
1-[4-(5-amino-2-pyridinyl)piperazin-1-yl]-3,3,3-trifluoropropan-1-one
CID 43462000
4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoic acid;methyl 4-[[6-ethyl-4-[4-(4-phenylbenzoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]amino]-4-oxobutanoate
CID 158996481
3,3,3-trifluoro-1-[4-(4-methyl-6-morpholin-4-ylpyrimidin-2-yl)piperazin-1-yl]propan-1-one
CID 122333617
3,3,3-trifluoro-1-[4-(2-methyl-6-pyrazol-1-ylpyrimidin-4-yl)piperazin-1-yl]propan-1-one
CID 122337820
1-[4-(6-ethyl-2-methylthieno[2,3-d]pyrimidin-4-yl)piperazin-1-yl]-2-(4-fluorophenyl)ethanone
CID 39073278

Frequently Asked Questions

What is the IUPAC name of 2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide?
The IUPAC name of 2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide (CID 90767066) is 2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide.
What is the SMILES notation for 2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide?
The canonical SMILES for 2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide is CC(F)(F)c1cc2c(N3CCN(C(=O)CC(F)(F)F)CC3)nc(NC(=O)CN)nc2s1.
What is the InChIKey of 2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide?
The InChIKey is DKLPAVCXMOFMGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19F5N6O2S/c1-16(18,19)10-6-9-13(25-15(24-11(29)8-23)26-14(9)31-10)28-4-2-27(3-5-28)12(30)7-17(20,21)22/h6H,2-5,7-8,23H2,1H3,(H,24,25,26,29).
What are the key properties of 2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide?
2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide has a molecular weight of 466.44 g/mol, XLogP of 2.30, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-N-[6-(1,1-difluoroethyl)-4-[4-(3,3,3-trifluoropropanoyl)piperazin-1-yl]thieno[2,3-d]pyrimidin-2-yl]acetamide is sourced from PubChem (CID 90767066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).