3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

C26H27N5O2 — CID 71463028

IUPAC3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3cccc(-c4ccccc4)c3)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C26H27N5O2/c1-16(26(2,3)4)28-21-22(24(33)23(21)32)30-20-13-14-27-25(31-20)29-19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-16,28H,1-4H3,(H2,27,29,30,31)/t16-/m1/s1
InChIKeyBHRSRFFFURQFRF-MRXNPFEDSA-N
MW441.54 g/mol
LogP5.07
Rot. Bonds7

About 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71463028) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71463028
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3cccc(-c4ccccc4)c3)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C26H27N5O2/c1-16(26(2,3)4)28-21-22(24(33)23(21)32)30-20-13-14-27-25(31-20)29-19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-16,28H,1-4H3,(H2,27,29,30,31)/t16-/m1/s1
InChIKeyBHRSRFFFURQFRF-MRXNPFEDSA-N
XLogP5.07
TPSA96.01 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.54
LogP ≤ 55.07
H-Bond Donors ≤ 53
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-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 71463028) is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(Nc3cccc(-c4ccccc4)c3)n2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is BHRSRFFFURQFRF-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-16(26(2,3)4)28-21-22(24(33)23(21)32)30-20-13-14-27-25(31-20)29-19-12-8-11-18(15-19)17-9-6-5-7-10-17/h5-16,28H,1-4H3,(H2,27,29,30,31)/t16-/m1/s1.
What are the key properties of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 441.54 g/mol, XLogP of 5.07, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(3-phenylanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71463028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).