4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine

C21H15F3N6S — CID 10127360

IUPAC4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C21H15F3N6S/c22-21(23,24)14-3-1-2-12(8-14)10-25-20-28-17-6-7-31-18(17)19(29-20)27-15-4-5-16-13(9-15)11-26-30-16/h1-9,11H,10H2,(H,26,30)(H2,25,27,28,29)
InChIKeyDRYWXGZGAKQGAA-UHFFFAOYSA-N
MW440.45 g/mol
LogP5.94
Rot. Bonds5

About 4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine

4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10127360) has the molecular formula C21H15F3N6S and a molecular weight of 440.45 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10127360
Molecular FormulaC21H15F3N6S
Molecular Weight440.45 g/mol
Exact Mass440.10
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)c1cccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1
InChIInChI=1S/C21H15F3N6S/c22-21(23,24)14-3-1-2-12(8-14)10-25-20-28-17-6-7-31-18(17)19(29-20)27-15-4-5-16-13(9-15)11-26-30-16/h1-9,11H,10H2,(H,26,30)(H2,25,27,28,29)
InChIKeyDRYWXGZGAKQGAA-UHFFFAOYSA-N
XLogP5.94
TPSA78.52 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.45
LogP ≤ 55.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 10127360) is 4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine is FC(F)(F)c1cccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)c1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is DRYWXGZGAKQGAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6S/c22-21(23,24)14-3-1-2-12(8-14)10-25-20-28-17-6-7-31-18(17)19(29-20)27-15-4-5-16-13(9-15)11-26-30-16/h1-9,11H,10H2,(H,26,30)(H2,25,27,28,29).
What are the key properties of 4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 440.45 g/mol, XLogP of 5.94, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-[[3-(trifluoromethyl)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10127360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).