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

C21H17N3O3 — CID 44575126

IUPAC3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(-c3ccco3)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H17N3O3/c1-13(14-6-3-2-4-7-14)23-18-19(21(26)20(18)25)24-15-9-10-22-16(12-15)17-8-5-11-27-17/h2-13,23H,1H3,(H,22,24)/t13-/m1/s1
InChIKeyWSGJNLVHAHAWQS-CYBMUJFWSA-N
MW359.39 g/mol
LogP3.85
Rot. Bonds6

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

3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (PubChem CID 44575126) has the molecular formula C21H17N3O3 and a molecular weight of 359.39 g/mol. Its IUPAC name is 3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.

Molecular Properties

Compound Name3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
PubChem CID44575126
Molecular FormulaC21H17N3O3
Molecular Weight359.39 g/mol
Exact Mass359.13
IUPAC Name3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione
SMILESC[C@@H](Nc1c(Nc2ccnc(-c3ccco3)c2)c(=O)c1=O)c1ccccc1
InChIInChI=1S/C21H17N3O3/c1-13(14-6-3-2-4-7-14)23-18-19(21(26)20(18)25)24-15-9-10-22-16(12-15)17-8-5-11-27-17/h2-13,23H,1H3,(H,22,24)/t13-/m1/s1
InChIKeyWSGJNLVHAHAWQS-CYBMUJFWSA-N
XLogP3.85
TPSA84.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.39
LogP ≤ 53.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The IUPAC name of 3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione (CID 44575126) is 3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione.
What is the SMILES notation for 3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The canonical SMILES for 3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is C[C@@H](Nc1c(Nc2ccnc(-c3ccco3)c2)c(=O)c1=O)c1ccccc1.
What is the InChIKey of 3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
The InChIKey is WSGJNLVHAHAWQS-CYBMUJFWSA-N. The full InChI is InChI=1S/C21H17N3O3/c1-13(14-6-3-2-4-7-14)23-18-19(21(26)20(18)25)24-15-9-10-22-16(12-15)17-8-5-11-27-17/h2-13,23H,1H3,(H,22,24)/t13-/m1/s1.
What are the key properties of 3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione?
3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione has a molecular weight of 359.39 g/mol, XLogP of 3.85, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(furan-2-yl)-4-pyridinyl]amino]-4-[[(1R)-1-phenylethyl]amino]cyclobut-3-ene-1,2-dione is sourced from PubChem (CID 44575126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).