(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C27H29FN6O4 — CID 46199155

IUPAC(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C27H29FN6O4/c1-3-32-10-12-33(13-11-32)16-20-6-4-18(14-29-20)8-9-27(25(36)30-26(37)31-27)17-34-15-19-5-7-21(38-2)23(28)22(19)24(34)35/h4-7,14H,3,10-13,15-17H2,1-2H3,(H2,30,31,36,37)/t27-/m1/s1
InChIKeyGSNMAQWJDMMLEX-HHHXNRCGSA-N
MW520.57 g/mol
LogP0.95
Rot. Bonds6

About (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46199155) has the molecular formula C27H29FN6O4 and a molecular weight of 520.57 g/mol. Its IUPAC name is (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46199155
Molecular FormulaC27H29FN6O4
Molecular Weight520.57 g/mol
Exact Mass520.22
IUPAC Name(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cn2)CC1
InChIInChI=1S/C27H29FN6O4/c1-3-32-10-12-33(13-11-32)16-20-6-4-18(14-29-20)8-9-27(25(36)30-26(37)31-27)17-34-15-19-5-7-21(38-2)23(28)22(19)24(34)35/h4-7,14H,3,10-13,15-17H2,1-2H3,(H2,30,31,36,37)/t27-/m1/s1
InChIKeyGSNMAQWJDMMLEX-HHHXNRCGSA-N
XLogP0.95
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.57
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46199155) is (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is CCN1CCN(Cc2ccc(C#C[C@]3(CN4Cc5ccc(OC)c(F)c5C4=O)NC(=O)NC3=O)cn2)CC1.
What is the InChIKey of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is GSNMAQWJDMMLEX-HHHXNRCGSA-N. The full InChI is InChI=1S/C27H29FN6O4/c1-3-32-10-12-33(13-11-32)16-20-6-4-18(14-29-20)8-9-27(25(36)30-26(37)31-27)17-34-15-19-5-7-21(38-2)23(28)22(19)24(34)35/h4-7,14H,3,10-13,15-17H2,1-2H3,(H2,30,31,36,37)/t27-/m1/s1.
What are the key properties of (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 520.57 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[6-[(4-ethylpiperazin-1-yl)methyl]-3-pyridinyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).