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

C21H20FN7O2S — CID 15979472

IUPAC2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)NC3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C21H20FN7O2S/c1-2-8-29(18-5-3-4-17-15(18)11-24-28-17)20-16(22)12-23-21(27-20)26-14-7-6-13-10-25-32(30,31)19(13)9-14/h3-7,9,11-12,25H,2,8,10H2,1H3,(H,24,28)(H,23,26,27)
InChIKeyTUHLWTHTYPQBOP-UHFFFAOYSA-N
MW453.50 g/mol
LogP3.58
Rot. Bonds6

About 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-propylpyrimidine-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-propylpyrimidine-2,4-diamine (PubChem CID 15979472) has the molecular formula C21H20FN7O2S and a molecular weight of 453.50 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-propylpyrimidine-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-propylpyrimidine-2,4-diamine
PubChem CID15979472
Molecular FormulaC21H20FN7O2S
Molecular Weight453.50 g/mol
Exact Mass453.14
IUPAC Name2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-propylpyrimidine-2,4-diamine
SMILESCCCN(c1nc(Nc2ccc3c(c2)S(=O)(=O)NC3)ncc1F)c1cccc2[nH]ncc12
InChIInChI=1S/C21H20FN7O2S/c1-2-8-29(18-5-3-4-17-15(18)11-24-28-17)20-16(22)12-23-21(27-20)26-14-7-6-13-10-25-32(30,31)19(13)9-14/h3-7,9,11-12,25H,2,8,10H2,1H3,(H,24,28)(H,23,26,27)
InChIKeyTUHLWTHTYPQBOP-UHFFFAOYSA-N
XLogP3.58
TPSA115.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.50
LogP ≤ 53.58
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-propylpyrimidine-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)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-propylpyrimidine-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-propylpyrimidine-2,4-diamine (CID 15979472) is 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-5-fluoro-4-N-(1H-indazol-4-yl)-4-N-propylpyrimidine-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-propylpyrimidine-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-propylpyrimidine-2,4-diamine is CCCN(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-propylpyrimidine-2,4-diamine?
The InChIKey is TUHLWTHTYPQBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20FN7O2S/c1-2-8-29(18-5-3-4-17-15(18)11-24-28-17)20-16(22)12-23-21(27-20)26-14-7-6-13-10-25-32(30,31)19(13)9-14/h3-7,9,11-12,25H,2,8,10H2,1H3,(H,24,28)(H,23,26,27).
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-propylpyrimidine-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-propylpyrimidine-2,4-diamine has a molecular weight of 453.50 g/mol, XLogP of 3.58, 6 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-propylpyrimidine-2,4-diamine is sourced from PubChem (CID 15979472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).