2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

C20H16F3N7O2S — CID 24750882

IUPAC2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESO=S1(=O)NCc2ccc(Nc3nccc(N(CC(F)(F)F)c4cccc5[nH]ncc45)n3)cc21
InChIInChI=1S/C20H16F3N7O2S/c21-20(22,23)11-30(16-3-1-2-15-14(16)10-25-29-15)18-6-7-24-19(28-18)27-13-5-4-12-9-26-33(31,32)17(12)8-13/h1-8,10,26H,9,11H2,(H,25,29)(H,24,27,28)
InChIKeyBLEDDIOGKAPRDZ-UHFFFAOYSA-N
MW475.46 g/mol
LogP3.59
Rot. Bonds5

About 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine

2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (PubChem CID 24750882) has the molecular formula C20H16F3N7O2S and a molecular weight of 475.46 g/mol. Its IUPAC name is 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
PubChem CID24750882
Molecular FormulaC20H16F3N7O2S
Molecular Weight475.46 g/mol
Exact Mass475.10
IUPAC Name2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine
SMILESO=S1(=O)NCc2ccc(Nc3nccc(N(CC(F)(F)F)c4cccc5[nH]ncc45)n3)cc21
InChIInChI=1S/C20H16F3N7O2S/c21-20(22,23)11-30(16-3-1-2-15-14(16)10-25-29-15)18-6-7-24-19(28-18)27-13-5-4-12-9-26-33(31,32)17(12)8-13/h1-8,10,26H,9,11H2,(H,25,29)(H,24,27,28)
InChIKeyBLEDDIOGKAPRDZ-UHFFFAOYSA-N
XLogP3.59
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.46
LogP ≤ 53.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine (CID 24750882) is 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is O=S1(=O)NCc2ccc(Nc3nccc(N(CC(F)(F)F)c4cccc5[nH]ncc45)n3)cc21.
What is the InChIKey of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
The InChIKey is BLEDDIOGKAPRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N7O2S/c21-20(22,23)11-30(16-3-1-2-15-14(16)10-25-29-15)18-6-7-24-19(28-18)27-13-5-4-12-9-26-33(31,32)17(12)8-13/h1-8,10,26H,9,11H2,(H,25,29)(H,24,27,28).
What are the key properties of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine?
2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine has a molecular weight of 475.46 g/mol, XLogP of 3.59, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)-4-N-(2,2,2-trifluoroethyl)pyrimidine-2,4-diamine is sourced from PubChem (CID 24750882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).