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

C21H21N7O2 — CID 87312264

IUPAC3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccn[nH]4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C21H21N7O2/c1-21(2,3)27-17-16(18(29)19(17)30)25-15-9-10-22-20(26-15)24-13-6-4-12(5-7-13)14-8-11-23-28-14/h4-11,27H,1-3H3,(H,23,28)(H2,22,24,25,26)
InChIKeyURBKRMFCZOMKQZ-UHFFFAOYSA-N
MW403.45 g/mol
LogP3.16
Rot. Bonds6

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

3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 87312264) has the molecular formula C21H21N7O2 and a molecular weight of 403.45 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID87312264
Molecular FormulaC21H21N7O2
Molecular Weight403.45 g/mol
Exact Mass403.18
IUPAC Name3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccn[nH]4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C21H21N7O2/c1-21(2,3)27-17-16(18(29)19(17)30)25-15-9-10-22-20(26-15)24-13-6-4-12(5-7-13)14-8-11-23-28-14/h4-11,27H,1-3H3,(H,23,28)(H2,22,24,25,26)
InChIKeyURBKRMFCZOMKQZ-UHFFFAOYSA-N
XLogP3.16
TPSA124.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.45
LogP ≤ 53.16
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(tert-butylamino)-4-[[2-[4-(2,4-dimethoxypyrimidin-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87312268
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
3-[[2-[4-(4-benzylpiperazin-1-yl)anilino]pyrimidin-4-yl]amino]-4-(tert-butylamino)cyclobut-3-ene-1,2-dione
CID 87312367
2-[4-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]phenyl]-N-(pyridin-3-ylmethyl)acetamide
CID 87312515
3-(2-cyclohexylethylamino)-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87691080
3-[[4-[[2-(tert-butylamino)-3,4-dioxocyclobuten-1-yl]amino]pyrimidin-2-yl]amino]-N-cycloheptylbenzamide
CID 87312400
4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzonitrile
CID 112899790
methyl 4-[[4-(tert-butylamino)pyrimidin-2-yl]amino]benzoate
CID 112899747
3-[[(1S)-1-cyclohexylethyl]amino]-4-[[2-(4-pyridin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
CID 87312469
4-N-tert-butyl-2-N-(3,4-dichlorophenyl)pyrimidine-2,4-diamine
CID 112899778
4-[[2-(tert-butylamino)pyrimidin-4-yl]amino]phenol;ethane
CID 143939187
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-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 87312264) is 3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(-c4ccn[nH]4)cc3)n2)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is URBKRMFCZOMKQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N7O2/c1-21(2,3)27-17-16(18(29)19(17)30)25-15-9-10-22-20(26-15)24-13-6-4-12(5-7-13)14-8-11-23-28-14/h4-11,27H,1-3H3,(H,23,28)(H2,22,24,25,26).
What are the key properties of 3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 403.45 g/mol, XLogP of 3.16, 6 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-[[2-[4-(1H-pyrazol-5-yl)anilino]pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 87312264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).