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

C20H18FN7O2S — CID 15979347

IUPAC2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)NC3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C20H18FN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26)
InChIKeyLLBDUMUPBVPAMJ-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.19
Rot. Bonds5

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

2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (PubChem CID 15979347) has the molecular formula C20H18FN7O2S and a molecular weight of 439.48 g/mol. Its IUPAC name is 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
PubChem CID15979347
Molecular FormulaC20H18FN7O2S
Molecular Weight439.48 g/mol
Exact Mass439.12
IUPAC Name2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine
SMILESCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)NC3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C20H18FN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26)
InChIKeyLLBDUMUPBVPAMJ-UHFFFAOYSA-N
XLogP3.19
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)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-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine (CID 15979347) is 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)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-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is CCN(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)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
The InChIKey is LLBDUMUPBVPAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2S/c1-2-28(17-5-3-4-16-14(17)10-23-27-16)19-15(21)11-22-20(26-19)25-13-7-6-12-9-24-31(29,30)18(12)8-13/h3-8,10-11,24H,2,9H2,1H3,(H,23,27)(H,22,25,26).
What are the key properties of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine?
2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine has a molecular weight of 439.48 g/mol, XLogP of 3.19, 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-ethyl-5-fluoro-4-N-(1H-indazol-4-yl)pyrimidine-2,4-diamine is sourced from PubChem (CID 15979347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).