(7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one

C23H25FN6O2 — CID 166645274

IUPAC(7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(N[C@@H]3C=C(CN4Cc5cc(F)ccc5C4=O)C3)nc2N1C
InChIInChI=1S/C23H25FN6O2/c1-4-18-21(31)27-19-12(2)25-23(28-20(19)29(18)3)26-16-7-13(8-16)10-30-11-14-9-15(24)5-6-17(14)22(30)32/h5-7,9,16,18H,4,8,10-11H2,1-3H3,(H,27,31)(H,25,26,28)/t16-,18+/m1/s1
InChIKeyOKCRYEDKMYOTCH-AEFFLSMTSA-N
MW436.49 g/mol
LogP2.86
Rot. Bonds5

About (7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one

(7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one (PubChem CID 166645274) has the molecular formula C23H25FN6O2 and a molecular weight of 436.49 g/mol. Its IUPAC name is (7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one.

Molecular Properties

Compound Name(7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one
PubChem CID166645274
Molecular FormulaC23H25FN6O2
Molecular Weight436.49 g/mol
Exact Mass436.20
IUPAC Name(7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one
SMILESCC[C@H]1C(=O)Nc2c(C)nc(N[C@@H]3C=C(CN4Cc5cc(F)ccc5C4=O)C3)nc2N1C
InChIInChI=1S/C23H25FN6O2/c1-4-18-21(31)27-19-12(2)25-23(28-20(19)29(18)3)26-16-7-13(8-16)10-30-11-14-9-15(24)5-6-17(14)22(30)32/h5-7,9,16,18H,4,8,10-11H2,1-3H3,(H,27,31)(H,25,26,28)/t16-,18+/m1/s1
InChIKeyOKCRYEDKMYOTCH-AEFFLSMTSA-N
XLogP2.86
TPSA90.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The IUPAC name of (7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one (CID 166645274) is (7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one.
What is the SMILES notation for (7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The canonical SMILES for (7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one is CC[C@H]1C(=O)Nc2c(C)nc(N[C@@H]3C=C(CN4Cc5cc(F)ccc5C4=O)C3)nc2N1C.
What is the InChIKey of (7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
The InChIKey is OKCRYEDKMYOTCH-AEFFLSMTSA-N. The full InChI is InChI=1S/C23H25FN6O2/c1-4-18-21(31)27-19-12(2)25-23(28-20(19)29(18)3)26-16-7-13(8-16)10-30-11-14-9-15(24)5-6-17(14)22(30)32/h5-7,9,16,18H,4,8,10-11H2,1-3H3,(H,27,31)(H,25,26,28)/t16-,18+/m1/s1.
What are the key properties of (7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one?
(7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one has a molecular weight of 436.49 g/mol, XLogP of 2.86, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-7-ethyl-2-[[(1S)-3-[(6-fluoro-3-oxo-1H-isoindol-2-yl)methyl]cyclobut-2-en-1-yl]amino]-4,8-dimethyl-5,7-dihydropteridin-6-one is sourced from PubChem (CID 166645274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).