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

C26H27N5O3 — CID 71463029

IUPAC3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3ccc(Oc4ccccc4)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C26H27N5O3/c1-16(26(2,3)4)28-21-22(24(33)23(21)32)30-20-14-15-27-25(31-20)29-17-10-12-19(13-11-17)34-18-8-6-5-7-9-18/h5-16,28H,1-4H3,(H2,27,29,30,31)/t16-/m1/s1
InChIKeyYOXBNEGMQSOWJD-MRXNPFEDSA-N
MW457.53 g/mol
LogP5.20
Rot. Bonds8

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

3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 71463029) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
PubChem CID71463029
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3ccc(Oc4ccccc4)cc3)n2)c(=O)c1=O)C(C)(C)C
InChIInChI=1S/C26H27N5O3/c1-16(26(2,3)4)28-21-22(24(33)23(21)32)30-20-14-15-27-25(31-20)29-17-10-12-19(13-11-17)34-18-8-6-5-7-9-18/h5-16,28H,1-4H3,(H2,27,29,30,31)/t16-/m1/s1
InChIKeyYOXBNEGMQSOWJD-MRXNPFEDSA-N
XLogP5.20
TPSA105.24 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.53
LogP ≤ 55.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione (CID 71463029) is 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenoxyanilino)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-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(Nc3ccc(Oc4ccccc4)cc3)n2)c(=O)c1=O)C(C)(C)C.
What is the InChIKey of 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is YOXBNEGMQSOWJD-MRXNPFEDSA-N. The full InChI is InChI=1S/C26H27N5O3/c1-16(26(2,3)4)28-21-22(24(33)23(21)32)30-20-14-15-27-25(31-20)29-17-10-12-19(13-11-17)34-18-8-6-5-7-9-18/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-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione?
3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 457.53 g/mol, XLogP of 5.20, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(2R)-3,3-dimethylbutan-2-yl]amino]-4-[[2-(4-phenoxyanilino)pyrimidin-4-yl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 71463029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).