3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C20H20N6O2S — CID 87312330

IUPAC3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1nc2cc(Nc3nccc(Nc4c(NC(C)(C)C)c(=O)c4=O)n3)ccc2s1
InChIInChI=1S/C20H20N6O2S/c1-10-22-12-9-11(5-6-13(12)29-10)23-19-21-8-7-14(25-19)24-15-16(18(28)17(15)27)26-20(2,3)4/h5-9,26H,1-4H3,(H2,21,23,24,25)
InChIKeyPZOSVWFPQOOJIW-UHFFFAOYSA-N
MW408.49 g/mol
LogP3.69
Rot. Bonds5

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

3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87312330) has the molecular formula C20H20N6O2S and a molecular weight of 408.49 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID87312330
Molecular FormulaC20H20N6O2S
Molecular Weight408.49 g/mol
Exact Mass408.14
IUPAC Name3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCc1nc2cc(Nc3nccc(Nc4c(NC(C)(C)C)c(=O)c4=O)n3)ccc2s1
InChIInChI=1S/C20H20N6O2S/c1-10-22-12-9-11(5-6-13(12)29-10)23-19-21-8-7-14(25-19)24-15-16(18(28)17(15)27)26-20(2,3)4/h5-9,26H,1-4H3,(H2,21,23,24,25)
InChIKeyPZOSVWFPQOOJIW-UHFFFAOYSA-N
XLogP3.69
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.49
LogP ≤ 53.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87312264
3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
CID 87312367
3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide
CID 87312400
3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87312268
2-N-(1,3-benzothiazol-6-yl)-4-N-[2-(tert-butylamino)cyclobuten-1-yl]pyrimidine-2,4-diamine
CID 141190047
2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 87312515
4-N-tert-butyl-2-N-(3,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899778
2-methyl-N-[4-(trifluoromethyl)pyrimidin-2-yl]-1,3-benzothiazol-6-amine
CID 36574929
4-[[4-[[2-(tert-butylamino)cyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-2-methylphenol
CID 141190026
2-N-tert-butyl-4-N-(3,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899845
2-methyl-N-(3-methyl-2H-pyrazolo[4,3-c]pyridin-4-yl)-1,3-benzothiazol-5-amine
CID 59618975
4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cyclopentyl-3-fluorobenzamide
CID 87312704

Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 87312330) is 3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is Cc1nc2cc(Nc3nccc(Nc4c(NC(C)(C)C)c(=O)c4=O)n3)ccc2s1.
What is the InChIKey of 3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is PZOSVWFPQOOJIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N6O2S/c1-10-22-12-9-11(5-6-13(12)29-10)23-19-21-8-7-14(25-19)24-15-16(18(28)17(15)27)26-20(2,3)4/h5-9,26H,1-4H3,(H2,21,23,24,25).
What are the key properties of 3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 408.49 g/mol, XLogP of 3.69, 5 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-[[2-[(2-methyl-1,3-benzothiazol-5-yl)amino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87312330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).