3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione

C21H18N6O2 — CID 44574422

IUPAC3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3ccncn3)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H18N6O2/c1-13(14-5-3-2-4-6-14)25-18-19(21(29)20(18)28)26-15-7-10-23-17(11-15)27-16-8-9-22-12-24-16/h2-13,25H,1H3,(H2,22,23,24,26,27)/t13-/m1/s1
InChIKeyQIARVAMRJALGOD-CYBMUJFWSA-N
MW386.42 g/mol
LogP3.13
Rot. Bonds7

About 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione

3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 44574422) has the molecular formula C21H18N6O2 and a molecular weight of 386.42 g/mol. Its IUPAC name is 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID44574422
Molecular FormulaC21H18N6O2
Molecular Weight386.42 g/mol
Exact Mass386.15
IUPAC Name3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(Nc3ccncn3)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H18N6O2/c1-13(14-5-3-2-4-6-14)25-18-19(21(29)20(18)28)26-15-7-10-23-17(11-15)27-16-8-9-22-12-24-16/h2-13,25H,1H3,(H2,22,23,24,26,27)/t13-/m1/s1
InChIKeyQIARVAMRJALGOD-CYBMUJFWSA-N
XLogP3.13
TPSA108.90 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.42
LogP ≤ 53.13
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-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione (CID 44574422) is 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(Nc3ccncn3)c2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is QIARVAMRJALGOD-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H18N6O2/c1-13(14-5-3-2-4-6-14)25-18-19(21(29)20(18)28)26-15-7-10-23-17(11-15)27-16-8-9-22-12-24-16/h2-13,25H,1H3,(H2,22,23,24,26,27)/t13-/m1/s1.
What are the key properties of 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione?
3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 386.42 g/mol, XLogP of 3.13, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(1R)-1-phenylethyl]amino]-4-[[2-(pyrimidin-4-ylamino)-4-pyridinyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44574422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).