2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine

C20H16N6O2S — CID 143348114

IUPAC2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine
SMILESO=S1(=O)NCc2ccc(Nc3nccc(Nc4cccc5ncccc45)n3)cc21
InChIInChI=1S/C20H16N6O2S/c27-29(28)18-11-14(7-6-13(18)12-23-29)24-20-22-10-8-19(26-20)25-17-5-1-4-16-15(17)3-2-9-21-16/h1-11,23H,12H2,(H2,22,24,25,26)
InChIKeyFLSJDYKOYUMRAH-UHFFFAOYSA-N
MW404.46 g/mol
LogP3.30
Rot. Bonds4

About 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine

2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine (PubChem CID 143348114) has the molecular formula C20H16N6O2S and a molecular weight of 404.46 g/mol. Its IUPAC name is 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine.

Molecular Properties

Compound Name2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine
PubChem CID143348114
Molecular FormulaC20H16N6O2S
Molecular Weight404.46 g/mol
Exact Mass404.11
IUPAC Name2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine
SMILESO=S1(=O)NCc2ccc(Nc3nccc(Nc4cccc5ncccc45)n3)cc21
InChIInChI=1S/C20H16N6O2S/c27-29(28)18-11-14(7-6-13(18)12-23-29)24-20-22-10-8-19(26-20)25-17-5-1-4-16-15(17)3-2-9-21-16/h1-11,23H,12H2,(H2,22,24,25,26)
InChIKeyFLSJDYKOYUMRAH-UHFFFAOYSA-N
XLogP3.30
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.46
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

2-N-[4-(3-methyl-1,2,4-triazol-1-yl)phenyl]-4-N-quinolin-5-ylpyrimidine-2,4-diamine
CID 117077311
N-isoquinolin-6-ylquinolin-5-amine
CID 164533991
N-methyl-1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-amine
CID 89340786
N-pyridin-2-ylquinolin-5-amine
CID 163837098
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
6-(quinolin-5-ylamino)pyridine-2-carboxylic acid
CID 62253213
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
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
5-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]isoindole-1,3-dione
CID 126962213
N-(1,2,3,4-tetrahydroisoquinolin-5-yl)quinolin-4-amine
CID 80548139
1-(quinolin-5-ylamino)-3,4-dihydronaphthalene-2-carbaldehyde
CID 102088805
3-[[6-[(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)amino]pyrimidin-4-yl]amino]-N-methylbenzenesulfonamide
CID 67375917

Frequently Asked Questions

What is the IUPAC name of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine?
The IUPAC name of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine (CID 143348114) is 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine.
What is the SMILES notation for 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine?
The canonical SMILES for 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine is O=S1(=O)NCc2ccc(Nc3nccc(Nc4cccc5ncccc45)n3)cc21.
What is the InChIKey of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine?
The InChIKey is FLSJDYKOYUMRAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N6O2S/c27-29(28)18-11-14(7-6-13(18)12-23-29)24-20-22-10-8-19(26-20)25-17-5-1-4-16-15(17)3-2-9-21-16/h1-11,23H,12H2,(H2,22,24,25,26).
What are the key properties of 2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine?
2-N-(1,1-dioxo-2,3-dihydro-1,2-benzothiazol-6-yl)-4-N-quinolin-5-ylpyrimidine-2,4-diamine has a molecular weight of 404.46 g/mol, XLogP of 3.30, 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)-4-N-quinolin-5-ylpyrimidine-2,4-diamine is sourced from PubChem (CID 143348114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).