4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

C22H22FN7O2S — CID 15979468

IUPAC4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)N(CC)C3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C22H22FN7O2S/c1-3-29-13-14-8-9-15(10-20(14)33(29,31)32)26-22-24-12-17(23)21(27-22)30(4-2)19-7-5-6-18-16(19)11-25-28-18/h5-12H,3-4,13H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyHEAWQWBTXGBSMC-UHFFFAOYSA-N
MW467.53 g/mol
LogP3.92
Rot. Bonds6

About 4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine

4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 15979468) has the molecular formula C22H22FN7O2S and a molecular weight of 467.53 g/mol. Its IUPAC name is 4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
PubChem CID15979468
Molecular FormulaC22H22FN7O2S
Molecular Weight467.53 g/mol
Exact Mass467.15
IUPAC Name4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)N(CC)C3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C22H22FN7O2S/c1-3-29-13-14-8-9-15(10-20(14)33(29,31)32)26-22-24-12-17(23)21(27-22)30(4-2)19-7-5-6-18-16(19)11-25-28-18/h5-12H,3-4,13H2,1-2H3,(H,25,28)(H,24,26,27)
InChIKeyHEAWQWBTXGBSMC-UHFFFAOYSA-N
XLogP3.92
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.53
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (CID 15979468) is 4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is CCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)N(CC)C3)ncc1F)c1cccc2[nH]ncc12.
What is the InChIKey of 4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is HEAWQWBTXGBSMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22FN7O2S/c1-3-29-13-14-8-9-15(10-20(14)33(29,31)32)26-22-24-12-17(23)21(27-22)30(4-2)19-7-5-6-18-16(19)11-25-28-18/h5-12H,3-4,13H2,1-2H3,(H,25,28)(H,24,26,27).
What are the key properties of 4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 467.53 g/mol, XLogP of 3.92, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-2-N-(2-ethyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 15979468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).