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

C36H37FN6O4 — CID 46199786

IUPAC(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCN(C6CCCCC6)CC5)n4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C36H37FN6O4/c1-47-29-15-14-26-22-43(33(44)31(26)32(29)37)23-36(34(45)39-35(46)40-36)17-16-24-10-12-25(13-11-24)28-8-5-9-30(38-28)42-20-18-41(19-21-42)27-6-3-2-4-7-27/h5,8-15,27H,2-4,6-7,18-23H2,1H3,(H2,39,40,45,46)/t36-/m1/s1
InChIKeyFHWXPSSHZKKOPF-PSXMRANNSA-N
MW636.73 g/mol
LogP3.94
Rot. Bonds6

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

(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 46199786) has the molecular formula C36H37FN6O4 and a molecular weight of 636.73 g/mol. Its IUPAC name is (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID46199786
Molecular FormulaC36H37FN6O4
Molecular Weight636.73 g/mol
Exact Mass636.29
IUPAC Name(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1F)C(=O)N(C[C@@]1(C#Cc3ccc(-c4cccc(N5CCN(C6CCCCC6)CC5)n4)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C36H37FN6O4/c1-47-29-15-14-26-22-43(33(44)31(26)32(29)37)23-36(34(45)39-35(46)40-36)17-16-24-10-12-25(13-11-24)28-8-5-9-30(38-28)42-20-18-41(19-21-42)27-6-3-2-4-7-27/h5,8-15,27H,2-4,6-7,18-23H2,1H3,(H2,39,40,45,46)/t36-/m1/s1
InChIKeyFHWXPSSHZKKOPF-PSXMRANNSA-N
XLogP3.94
TPSA107.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms47
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500636.73
LogP ≤ 53.94
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-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 46199786) is (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]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-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-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(C#Cc3ccc(-c4cccc(N5CCN(C6CCCCC6)CC5)n4)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is FHWXPSSHZKKOPF-PSXMRANNSA-N. The full InChI is InChI=1S/C36H37FN6O4/c1-47-29-15-14-26-22-43(33(44)31(26)32(29)37)23-36(34(45)39-35(46)40-36)17-16-24-10-12-25(13-11-24)28-8-5-9-30(38-28)42-20-18-41(19-21-42)27-6-3-2-4-7-27/h5,8-15,27H,2-4,6-7,18-23H2,1H3,(H2,39,40,45,46)/t36-/m1/s1.
What are the key properties of (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 636.73 g/mol, XLogP of 3.94, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[4-[6-(4-cyclohexylpiperazin-1-yl)-2-pyridinyl]phenyl]ethynyl]-5-[(4-fluoro-5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 46199786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).