3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C22H26N6O3 — CID 71452347

IUPAC3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C22H26N6O3/c1-22(2,3)27-18-17(19(29)20(18)30)25-16-8-9-23-21(26-16)24-14-4-6-15(7-5-14)28-10-12-31-13-11-28/h4-9,27H,10-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyFWSYSJUGLNYDIH-UHFFFAOYSA-N
MW422.49 g/mol
LogP2.61
Rot. Bonds6

About 3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71452347) has the molecular formula C22H26N6O3 and a molecular weight of 422.49 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71452347
Molecular FormulaC22H26N6O3
Molecular Weight422.49 g/mol
Exact Mass422.21
IUPAC Name3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c(=O)c1=O
InChIInChI=1S/C22H26N6O3/c1-22(2,3)27-18-17(19(29)20(18)30)25-16-8-9-23-21(26-16)24-14-4-6-15(7-5-14)28-10-12-31-13-11-28/h4-9,27H,10-13H2,1-3H3,(H2,23,24,25,26)
InChIKeyFWSYSJUGLNYDIH-UHFFFAOYSA-N
XLogP2.61
TPSA108.48 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.49
LogP ≤ 52.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 71452347) is 3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc(N4CCOCC4)cc3)n2)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is FWSYSJUGLNYDIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N6O3/c1-22(2,3)27-18-17(19(29)20(18)30)25-16-8-9-23-21(26-16)24-14-4-6-15(7-5-14)28-10-12-31-13-11-28/h4-9,27H,10-13H2,1-3H3,(H2,23,24,25,26).
What are the key properties of 3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[[2-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 422.49 g/mol, XLogP of 2.61, 6 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-(4-morpholin-4-ylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71452347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).