3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C24H22N6O2 — CID 71459560

IUPAC3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4c(c3)[nH]c3ccccc34)n2)c(=O)c1=O
InChIInChI=1S/C24H22N6O2/c1-24(2,3)30-20-19(21(31)22(20)32)28-18-10-11-25-23(29-18)26-13-8-9-15-14-6-4-5-7-16(14)27-17(15)12-13/h4-12,27,30H,1-3H3,(H2,25,26,28,29)
InChIKeyFVABLEGORONDAP-UHFFFAOYSA-N
MW426.48 g/mol
LogP4.40
Rot. Bonds5

About 3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71459560) has the molecular formula C24H22N6O2 and a molecular weight of 426.48 g/mol. Its IUPAC name is 3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71459560
Molecular FormulaC24H22N6O2
Molecular Weight426.48 g/mol
Exact Mass426.18
IUPAC Name3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESCC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4c(c3)[nH]c3ccccc34)n2)c(=O)c1=O
InChIInChI=1S/C24H22N6O2/c1-24(2,3)30-20-19(21(31)22(20)32)28-18-10-11-25-23(29-18)26-13-8-9-15-14-6-4-5-7-16(14)27-17(15)12-13/h4-12,27,30H,1-3H3,(H2,25,26,28,29)
InChIKeyFVABLEGORONDAP-UHFFFAOYSA-N
XLogP4.40
TPSA111.80 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.48
LogP ≤ 54.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 71459560) is 3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is CC(C)(C)Nc1c(Nc2ccnc(Nc3ccc4c(c3)[nH]c3ccccc34)n2)c(=O)c1=O.
What is the InChIKey of 3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is FVABLEGORONDAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6O2/c1-24(2,3)30-20-19(21(31)22(20)32)28-18-10-11-25-23(29-18)26-13-8-9-15-14-6-4-5-7-16(14)27-17(15)12-13/h4-12,27,30H,1-3H3,(H2,25,26,28,29).
What are the key properties of 3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 426.48 g/mol, XLogP of 4.40, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(tert-butylamino)-4-[[2-(9H-carbazol-2-ylamino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71459560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).