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

C21H15F3N6OS — CID 10173821

IUPAC4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C21H15F3N6OS/c22-21(23,24)31-15-4-1-12(2-5-15)10-25-20-28-17-7-8-32-18(17)19(29-20)27-14-3-6-16-13(9-14)11-26-30-16/h1-9,11H,10H2,(H,26,30)(H2,25,27,28,29)
InChIKeyNXZBGEWMDHHQGY-UHFFFAOYSA-N
MW456.45 g/mol
LogP5.82
Rot. Bonds6

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

4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine (PubChem CID 10173821) has the molecular formula C21H15F3N6OS and a molecular weight of 456.45 g/mol. Its IUPAC name is 4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
PubChem CID10173821
Molecular FormulaC21H15F3N6OS
Molecular Weight456.45 g/mol
Exact Mass456.10
IUPAC Name4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine
SMILESFC(F)(F)Oc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1
InChIInChI=1S/C21H15F3N6OS/c22-21(23,24)31-15-4-1-12(2-5-15)10-25-20-28-17-7-8-32-18(17)19(29-20)27-14-3-6-16-13(9-14)11-26-30-16/h1-9,11H,10H2,(H,26,30)(H2,25,27,28,29)
InChIKeyNXZBGEWMDHHQGY-UHFFFAOYSA-N
XLogP5.82
TPSA87.75 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 55.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The IUPAC name of 4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine (CID 10173821) is 4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine is FC(F)(F)Oc1ccc(CNc2nc(Nc3ccc4[nH]ncc4c3)c3sccc3n2)cc1.
What is the InChIKey of 4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
The InChIKey is NXZBGEWMDHHQGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N6OS/c22-21(23,24)31-15-4-1-12(2-5-15)10-25-20-28-17-7-8-32-18(17)19(29-20)27-14-3-6-16-13(9-14)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-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine?
4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine has a molecular weight of 456.45 g/mol, XLogP of 5.82, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-(1H-indazol-5-yl)-2-N-[[4-(trifluoromethoxy)phenyl]methyl]thieno[3,2-d]pyrimidine-2,4-diamine is sourced from PubChem (CID 10173821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).