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

C21H20FN7O2S — CID 15979350

IUPAC4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)N(C)C3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C21H20FN7O2S/c1-3-29(18-6-4-5-17-15(18)10-24-27-17)20-16(22)11-23-21(26-20)25-14-8-7-13-12-28(2)32(30,31)19(13)9-14/h4-11H,3,12H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyHARRGZKLVDYYQL-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.53
Rot. Bonds5

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

4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine (PubChem CID 15979350) has the molecular formula C21H20FN7O2S and a molecular weight of 453.50 g/mol. Its IUPAC name is 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine
PubChem CID15979350
Molecular FormulaC21H20FN7O2S
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC Name4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)N(C)C3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C21H20FN7O2S/c1-3-29(18-6-4-5-17-15(18)10-24-27-17)20-16(22)11-23-21(26-20)25-14-8-7-13-12-28(2)32(30,31)19(13)9-14/h4-11H,3,12H2,1-2H3,(H,24,27)(H,23,25,26)
InChIKeyHARRGZKLVDYYQL-UHFFFAOYSA-N
XLogP3.53
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine?
The IUPAC name of 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine (CID 15979350) is 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine.
What is the SMILES notation for 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine is CCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)N(C)C3)ncc1F)c1cccc2[nH]ncc12.
What is the InChIKey of 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine?
The InChIKey is HARRGZKLVDYYQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2S/c1-3-29(18-6-4-5-17-15(18)10-24-27-17)20-16(22)11-23-21(26-20)25-14-8-7-13-12-28(2)32(30,31)19(13)9-14/h4-11H,3,12H2,1-2H3,(H,24,27)(H,23,25,26).
What are the key properties of 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine?
4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine has a molecular weight of 453.50 g/mol, XLogP of 3.53, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)-2-N-(2-methyl-1,1-dioxo-3H-1,2-benzothiazol-6-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 15979350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).