(5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C27H29FN6O5 — CID 46200598

IUPAC(5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3n2)C[C@H]1C
InChIInChI=1S/C27H29FN6O5/c1-4-32-9-10-33(12-15(32)2)21-8-7-18-17(29-21)11-20(39-18)27(25(36)30-26(37)31-27)14-34-13-16-5-6-19(38-3)23(28)22(16)24(34)35/h5-8,11,15H,4,9-10,12-14H2,1-3H3,(H2,30,31,36,37)/t15-,27+/m1/s1
InChIKeyRNACIDFHUVHZJJ-RXAIFQJESA-N
MW536.56 g/mol
LogP2.20
Rot. Bonds6

About (5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46200598) has the molecular formula C27H29FN6O5 and a molecular weight of 536.56 g/mol. Its IUPAC name is (5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46200598
Molecular FormulaC27H29FN6O5
Molecular Weight536.56 g/mol
Exact Mass536.22
IUPAC Name(5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3n2)C[C@H]1C
InChIInChI=1S/C27H29FN6O5/c1-4-32-9-10-33(12-15(32)2)21-8-7-18-17(29-21)11-20(39-18)27(25(36)30-26(37)31-27)14-34-13-16-5-6-19(38-3)23(28)22(16)24(34)35/h5-8,11,15H,4,9-10,12-14H2,1-3H3,(H2,30,31,36,37)/t15-,27+/m1/s1
InChIKeyRNACIDFHUVHZJJ-RXAIFQJESA-N
XLogP2.20
TPSA120.25 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500536.56
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze (5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46200598) is (5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(c2ccc3oc([C@]4(CN5Cc6ccc(OC)c(F)c6C5=O)NC(=O)NC4=O)cc3n2)C[C@H]1C.
What is the InChIKey of (5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is RNACIDFHUVHZJJ-RXAIFQJESA-N. The full InChI is InChI=1S/C27H29FN6O5/c1-4-32-9-10-33(12-15(32)2)21-8-7-18-17(29-21)11-20(39-18)27(25(36)30-26(37)31-27)14-34-13-16-5-6-19(38-3)23(28)22(16)24(34)35/h5-8,11,15H,4,9-10,12-14H2,1-3H3,(H2,30,31,36,37)/t15-,27+/m1/s1.
What are the key properties of (5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 536.56 g/mol, XLogP of 2.20, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[(3R)-4-ethyl-3-methylpiperazin-1-yl]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46200598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).