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

C19H16FN7O2S — CID 15979351

IUPAC2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)NC3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C19H16FN7O2S/c1-27(16-4-2-3-15-13(16)9-22-26-15)18-14(20)10-21-19(25-18)24-12-6-5-11-8-23-30(28,29)17(11)7-12/h2-7,9-10,23H,8H2,1H3,(H,22,26)(H,21,24,25)
InChIKeyAKKNJEBKJABIRC-UHFFFAOYSA-N
MW425.45 g/mol
LogP2.80
Rot. Bonds4

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

2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine (PubChem CID 15979351) has the molecular formula C19H16FN7O2S and a molecular weight of 425.45 g/mol. Its IUPAC name is 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine
PubChem CID15979351
Molecular FormulaC19H16FN7O2S
Molecular Weight425.45 g/mol
Exact Mass425.11
IUPAC Name2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine
SMILESCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)NC3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C19H16FN7O2S/c1-27(16-4-2-3-15-13(16)9-22-26-15)18-14(20)10-21-19(25-18)24-12-6-5-11-8-23-30(28,29)17(11)7-12/h2-7,9-10,23H,8H2,1H3,(H,22,26)(H,21,24,25)
InChIKeyAKKNJEBKJABIRC-UHFFFAOYSA-N
XLogP2.80
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.45
LogP ≤ 52.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine with MolForge

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Related Compounds

4-N-[3-(diethylamino)propyl]-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
CID 24751447
4-N-ethyl-2-N-(2-ethyl-3H-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine;fluoromethane
CID 143394959
3-[[2-(3,4-diaminoanilino)-5-fluoropyrimidin-4-yl]-(1H-indazol-4-yl)amino]propan-1-ol
CID 143515513
4-N-(2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-4-yl)-2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-propylpyrimidine-2,4-diamine
CID 73210383
5-[[5-chloro-4-[ethyl(1H-indazol-4-yl)amino]pyrimidin-2-yl]amino]benzimidazol-2-one
CID 73228119
2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine
CID 143348114
N-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-amine
CID 89340786
4-N-(1,1-dioxo-3,4-dihydro-2H-1λ6,2-benzothiazin-7-yl)-5-methyl-2-N-phenylpyrimidine-2,4-diamine
CID 58217538
1,1-dioxo-N-(5-phenyl-[1,2,4]triazolo[1,5-a]pyridin-2-yl)-2,3-dihydro-1,2-benzothiazol-6-amine
CID 59276492
5-fluoro-N-(2-fluorophenyl)-2-hydrazinyl-N-methylpyrimidin-4-amine
CID 80908250
N-(2,2-dioxo-1,3-dihydro-2-benzothiophen-5-yl)-5,6,7,8-tetrahydropyrido[3,4-d]pyrimidin-2-amine
CID 170324271
2-N-(2,6-dimorpholin-4-ylpyrimidin-4-yl)-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine
CID 42645048

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine (CID 15979351) is 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine is CN(c1nc(Nc2ccc3c(c2)S(=O)(=O)NC3)ncc1F)c1cccc2[nH]ncc12.
What is the InChIKey of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine?
The InChIKey is AKKNJEBKJABIRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16FN7O2S/c1-27(16-4-2-3-15-13(16)9-22-26-15)18-14(20)10-21-19(25-18)24-12-6-5-11-8-23-30(28,29)17(11)7-12/h2-7,9-10,23H,8H2,1H3,(H,22,26)(H,21,24,25).
What are the key properties of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine?
2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine has a molecular weight of 425.45 g/mol, XLogP of 2.80, 4 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)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-methylpyrimidine-2,4-diamine is sourced from PubChem (CID 15979351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).