2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid

C24H26F3N5O4S — CID 71512965

IUPAC2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3c(c(N(C)C)n2)SC2(CCC2)C3)ccc1-c1cnc(C)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O2S.C2HF3O2/c1-13-23-12-18(29-13)15-7-6-14(10-17(15)28-4)24-21-25-16-11-22(8-5-9-22)30-19(16)20(26-21)27(2)3;3-2(4,5)1(6)7/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,24,25,26);(H,6,7)
InChIKeyXTGPEZDGJZDOMV-UHFFFAOYSA-N
MW537.56 g/mol
LogP5.46
Rot. Bonds5

About 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid

2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid (PubChem CID 71512965) has the molecular formula C24H26F3N5O4S and a molecular weight of 537.56 g/mol. Its IUPAC name is 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid
PubChem CID71512965
Molecular FormulaC24H26F3N5O4S
Molecular Weight537.56 g/mol
Exact Mass537.17
IUPAC Name2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid
SMILESCOc1cc(Nc2nc3c(c(N(C)C)n2)SC2(CCC2)C3)ccc1-c1cnc(C)o1.O=C(O)C(F)(F)F
InChIInChI=1S/C22H25N5O2S.C2HF3O2/c1-13-23-12-18(29-13)15-7-6-14(10-17(15)28-4)24-21-25-16-11-22(8-5-9-22)30-19(16)20(26-21)27(2)3;3-2(4,5)1(6)7/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,24,25,26);(H,6,7)
InChIKeyXTGPEZDGJZDOMV-UHFFFAOYSA-N
XLogP5.46
TPSA113.61 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.56
LogP ≤ 55.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid (CID 71512965) is 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid is COc1cc(Nc2nc3c(c(N(C)C)n2)SC2(CCC2)C3)ccc1-c1cnc(C)o1.O=C(O)C(F)(F)F.
What is the InChIKey of 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid?
The InChIKey is XTGPEZDGJZDOMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O2S.C2HF3O2/c1-13-23-12-18(29-13)15-7-6-14(10-17(15)28-4)24-21-25-16-11-22(8-5-9-22)30-19(16)20(26-21)27(2)3;3-2(4,5)1(6)7/h6-7,10,12H,5,8-9,11H2,1-4H3,(H,24,25,26);(H,6,7).
What are the key properties of 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid?
2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid has a molecular weight of 537.56 g/mol, XLogP of 5.46, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-[3-methoxy-4-(2-methyl-1,3-oxazol-5-yl)phenyl]-4-N,4-N-dimethylspiro[7H-thieno[3,2-d]pyrimidine-6,1'-cyclobutane]-2,4-diamine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 71512965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).