6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

C23H26ClF3N4O4SSi — CID 175971966

IUPAC6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESC[Si](C)(C)C#Cc1c([C@H]2CCOC[C@@H]2N)sc2c(NCc3ccco3)nc(Cl)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25ClN4O2SSi.C2HF3O2/c1-30(2,3)10-7-15-17-19(29-18(15)14-6-9-27-12-16(14)23)20(26-21(22)25-17)24-11-13-5-4-8-28-13;3-2(4,5)1(6)7/h4-5,8,14,16H,6,9,11-12,23H2,1-3H3,(H,24,25,26);(H,6,7)/t14-,16-;/m0./s1
InChIKeyOTDPAKOLJLQKET-DMLYUBSXSA-N
MW575.09 g/mol
LogP5.24
Rot. Bonds4

About 6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid

6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (PubChem CID 175971966) has the molecular formula C23H26ClF3N4O4SSi and a molecular weight of 575.09 g/mol. Its IUPAC name is 6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
PubChem CID175971966
Molecular FormulaC23H26ClF3N4O4SSi
Molecular Weight575.09 g/mol
Exact Mass574.11
IUPAC Name6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
SMILESC[Si](C)(C)C#Cc1c([C@H]2CCOC[C@@H]2N)sc2c(NCc3ccco3)nc(Cl)nc12.O=C(O)C(F)(F)F
InChIInChI=1S/C21H25ClN4O2SSi.C2HF3O2/c1-30(2,3)10-7-15-17-19(29-18(15)14-6-9-27-12-16(14)23)20(26-21(22)25-17)24-11-13-5-4-8-28-13;3-2(4,5)1(6)7/h4-5,8,14,16H,6,9,11-12,23H2,1-3H3,(H,24,25,26);(H,6,7)/t14-,16-;/m0./s1
InChIKeyOTDPAKOLJLQKET-DMLYUBSXSA-N
XLogP5.24
TPSA123.50 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.09
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

6-[(2R,3R)-3-aminooxan-2-yl]-2-chloro-N-(furan-2-ylmethyl)-7-iodothieno[3,2-d]pyrimidin-4-amine
CID 170644551
6-[(1S,6S)-6-aminocyclohex-3-en-1-yl]-2-chloro-N-(furan-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 170644582
6-[(1R,6R)-6-aminocyclohex-3-en-1-yl]-2-chloro-N-(furan-2-ylmethyl)-7-methylthieno[3,2-d]pyrimidin-4-amine
CID 170644955
6-[(3R,4S)-3-aminooxan-4-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;formic acid
CID 175971944
2-[(1R,6R)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine;2,2,2-trifluoroacetic acid
CID 175972069
6-[(1S,6S)-6-amino-2,2,3,4,5,5-hexadeuteriocyclohex-3-en-1-yl]-7-bromo-2-chloro-N-(thiophen-2-ylmethyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid
CID 175971929
CID 170644900
CID 170644900
2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine;ethane
CID 170644127
2,7-dichloro-5-N-fluoro-4-N-(furan-2-ylmethyl)-5-N-(oxan-3-yl)pyrrolo[3,2-d]pyrimidine-4,5-diamine
CID 170644128
5-chloro-2-cyclopropyl-6-(furan-2-ylmethylamino)pyrimidine-4-carboxylic acid
CID 42642642
2-[(1R,2R)-2-aminocyclopentyl]-3,5-dichloro-N-(furan-2-ylmethyl)thieno[3,2-b]pyridin-7-amine
CID 170644917
4-[2-[(2S,3S)-3-aminooxan-2-yl]-5-chloro-7-(thiophen-2-ylmethylamino)thieno[3,2-b]pyridin-3-yl]but-3-yn-1-ol;2,2,2-trifluoroacetic acid
CID 175971894

Frequently Asked Questions

What is the IUPAC name of 6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid (CID 175971966) is 6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is C[Si](C)(C)C#Cc1c([C@H]2CCOC[C@@H]2N)sc2c(NCc3ccco3)nc(Cl)nc12.O=C(O)C(F)(F)F.
What is the InChIKey of 6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
The InChIKey is OTDPAKOLJLQKET-DMLYUBSXSA-N. The full InChI is InChI=1S/C21H25ClN4O2SSi.C2HF3O2/c1-30(2,3)10-7-15-17-19(29-18(15)14-6-9-27-12-16(14)23)20(26-21(22)25-17)24-11-13-5-4-8-28-13;3-2(4,5)1(6)7/h4-5,8,14,16H,6,9,11-12,23H2,1-3H3,(H,24,25,26);(H,6,7)/t14-,16-;/m0./s1.
What are the key properties of 6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid?
6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid has a molecular weight of 575.09 g/mol, XLogP of 5.24, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3R,4S)-3-aminooxan-4-yl]-2-chloro-N-(furan-2-ylmethyl)-7-(2-trimethylsilylethynyl)thieno[3,2-d]pyrimidin-4-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 175971966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).