(5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione

C21H20N6O5 — CID 70232228

IUPAC(5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione
SMILESCC(C)Nc1ncc2cc([C@]3(CN4Cc5ccc(O)cc5C4=O)NC(=O)NC3=O)oc2n1
InChIInChI=1S/C21H20N6O5/c1-10(2)23-19-22-7-12-5-15(32-16(12)24-19)21(18(30)25-20(31)26-21)9-27-8-11-3-4-13(28)6-14(11)17(27)29/h3-7,10,28H,8-9H2,1-2H3,(H,22,23,24)(H2,25,26,30,31)/t21-/m0/s1
InChIKeyMQTUMDGBLFBPHN-NRFANRHFSA-N
MW436.43 g/mol
LogP1.44
Rot. Bonds5

About (5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione

(5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione (PubChem CID 70232228) has the molecular formula C21H20N6O5 and a molecular weight of 436.43 g/mol. Its IUPAC name is (5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione
PubChem CID70232228
Molecular FormulaC21H20N6O5
Molecular Weight436.43 g/mol
Exact Mass436.15
IUPAC Name(5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione
SMILESCC(C)Nc1ncc2cc([C@]3(CN4Cc5ccc(O)cc5C4=O)NC(=O)NC3=O)oc2n1
InChIInChI=1S/C21H20N6O5/c1-10(2)23-19-22-7-12-5-15(32-16(12)24-19)21(18(30)25-20(31)26-21)9-27-8-11-3-4-13(28)6-14(11)17(27)29/h3-7,10,28H,8-9H2,1-2H3,(H,22,23,24)(H2,25,26,30,31)/t21-/m0/s1
InChIKeyMQTUMDGBLFBPHN-NRFANRHFSA-N
XLogP1.44
TPSA149.69 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.43
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione (CID 70232228) is (5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione is CC(C)Nc1ncc2cc([C@]3(CN4Cc5ccc(O)cc5C4=O)NC(=O)NC3=O)oc2n1.
What is the InChIKey of (5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione?
The InChIKey is MQTUMDGBLFBPHN-NRFANRHFSA-N. The full InChI is InChI=1S/C21H20N6O5/c1-10(2)23-19-22-7-12-5-15(32-16(12)24-19)21(18(30)25-20(31)26-21)9-27-8-11-3-4-13(28)6-14(11)17(27)29/h3-7,10,28H,8-9H2,1-2H3,(H,22,23,24)(H2,25,26,30,31)/t21-/m0/s1.
What are the key properties of (5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione?
(5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione has a molecular weight of 436.43 g/mol, XLogP of 1.44, 5 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[(5-hydroxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(propan-2-ylamino)furo[2,3-d]pyrimidin-6-yl]imidazolidine-2,4-dione is sourced from PubChem (CID 70232228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).