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

C27H27FN8O5 — CID 46199506

IUPAC(5S)-5-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N(CCN(C)C)c5cn[nH]c5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H27FN8O5/c1-34(2)8-9-36(16-11-29-30-12-16)21-7-6-18-17(31-21)10-20(41-18)27(25(38)32-26(39)33-27)14-35-13-15-4-5-19(40-3)23(28)22(15)24(35)37/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,29,30)(H2,32,33,38,39)/t27-/m0/s1
InChIKeyOKJWQSVDGICOPX-MHZLTWQESA-N
MW562.56 g/mol
LogP2.09
Rot. Bonds9

About (5S)-5-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]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-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]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 46199506) has the molecular formula C27H27FN8O5 and a molecular weight of 562.56 g/mol. Its IUPAC name is (5S)-5-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]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-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46199506
Molecular FormulaC27H27FN8O5
Molecular Weight562.56 g/mol
Exact Mass562.21
IUPAC Name(5S)-5-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N(CCN(C)C)c5cn[nH]c5)ccc4o3)NC(=O)NC1=O)C2
InChIInChI=1S/C27H27FN8O5/c1-34(2)8-9-36(16-11-29-30-12-16)21-7-6-18-17(31-21)10-20(41-18)27(25(38)32-26(39)33-27)14-35-13-15-4-5-19(40-3)23(28)22(15)24(35)37/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,29,30)(H2,32,33,38,39)/t27-/m0/s1
InChIKeyOKJWQSVDGICOPX-MHZLTWQESA-N
XLogP2.09
TPSA148.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.56
LogP ≤ 52.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze (5S)-5-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]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-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]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-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46199506) is (5S)-5-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]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-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]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-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]furo[3,2-b]pyridin-2-yl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1F)C(=O)N(C[C@@]1(c3cc4nc(N(CCN(C)C)c5cn[nH]c5)ccc4o3)NC(=O)NC1=O)C2.
What is the InChIKey of (5S)-5-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]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 OKJWQSVDGICOPX-MHZLTWQESA-N. The full InChI is InChI=1S/C27H27FN8O5/c1-34(2)8-9-36(16-11-29-30-12-16)21-7-6-18-17(31-21)10-20(41-18)27(25(38)32-26(39)33-27)14-35-13-15-4-5-19(40-3)23(28)22(15)24(35)37/h4-7,10-12H,8-9,13-14H2,1-3H3,(H,29,30)(H2,32,33,38,39)/t27-/m0/s1.
What are the key properties of (5S)-5-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]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-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]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 562.56 g/mol, XLogP of 2.09, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (5S)-5-[5-[2-(dimethylamino)ethyl-(1H-pyrazol-4-yl)amino]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 46199506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).