3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C20H18FN7O2S — CID 87312134

IUPAC3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2nc(Nc3ccc(-c4csnn4)cc3)ncc2F)c(=O)c1=O
InChIInChI=1S/C20H18FN7O2S/c1-20(2,3)26-15-14(16(29)17(15)30)24-18-12(21)8-22-19(25-18)23-11-6-4-10(5-7-11)13-9-31-28-27-13/h4-9,26H,1-3H3,(H2,22,23,24,25)
InChIKeyAZGVQYXGULZSPW-UHFFFAOYSA-N
MW439.48 g/mol
LogP3.43
Rot. Bonds6

About 3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87312134) has the molecular formula C20H18FN7O2S and a molecular weight of 439.48 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID87312134
Molecular FormulaC20H18FN7O2S
Molecular Weight439.48 g/mol
Exact Mass439.12
IUPAC Name3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2nc(Nc3ccc(-c4csnn4)cc3)ncc2F)c(=O)c1=O
InChIInChI=1S/C20H18FN7O2S/c1-20(2,3)26-15-14(16(29)17(15)30)24-18-12(21)8-22-19(25-18)23-11-6-4-10(5-7-11)13-9-31-28-27-13/h4-9,26H,1-3H3,(H2,22,23,24,25)
InChIKeyAZGVQYXGULZSPW-UHFFFAOYSA-N
XLogP3.43
TPSA121.79 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.48
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N-bis[4-(dimethylamino)phenyl]-5-fluoropyrimidine-2,4-diamine
CID 22060718
5-fluoro-2-N,4-N-bis(4-fluorophenyl)pyrimidine-2,4-diamine
CID 954308
2-[[(2S)-2-aminopropyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide
CID 59199697
4-[[2-(4-carboxyanilino)-5-fluoropyrimidin-4-yl]amino]benzoic acid
CID 22060467
3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87312264
N-[2-[[5-fluoro-2-[4-(2-methyl-1,3-thiazol-4-yl)anilino]pyrimidin-4-yl]amino]phenyl]methanesulfonamide
CID 58236431
3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87312268
5-fluoro-4-N-(4-iodophenyl)-2-N-methylpyrimidine-2,4-diamine
CID 80763314
4-[[5-fluoro-2-(4-fluoroanilino)pyrimidin-4-yl]amino]phenol
CID 90489150
4-N-(4-tert-butylphenyl)-2-N-ethyl-5-fluoropyrimidine-2,4-diamine
CID 80736680
4-[[5-fluoro-2-(4-hydroxy-3-methylanilino)pyrimidin-4-yl]amino]-2-methylphenol
CID 22060693
2-[[(2R)-1-carbamoyl-2-propan-2-ylcyclopropyl]amino]-4-[4-(thiadiazol-4-yl)anilino]pyrimidine-5-carboxamide
CID 143890345

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 87312134) is 3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(Nc2nc(Nc3ccc(-c4csnn4)cc3)ncc2F)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is AZGVQYXGULZSPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18FN7O2S/c1-20(2,3)26-15-14(16(29)17(15)30)24-18-12(21)8-22-19(25-18)23-11-6-4-10(5-7-11)13-9-31-28-27-13/h4-9,26H,1-3H3,(H2,22,23,24,25).
What are the key properties of 3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 439.48 g/mol, XLogP of 3.43, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-[[5-fluoro-2-[4-(thiadiazol-4-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87312134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).