(5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

C25H22N6O4 — CID 58042080

IUPAC(5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4c(N)n[nH]c4C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H22N6O4/c1-14-20(21(26)30-29-14)16-5-3-15(4-6-16)9-10-25(23(33)27-24(34)28-25)13-31-12-17-7-8-18(35-2)11-19(17)22(31)32/h3-8,11H,12-13H2,1-2H3,(H3,26,29,30)(H2,27,28,33,34)/t25-/m1/s1
InChIKeyPPORCIFWDHCTSP-RUZDIDTESA-N
MW470.49 g/mol
LogP1.56
Rot. Bonds4

About (5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione

(5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (PubChem CID 58042080) has the molecular formula C25H22N6O4 and a molecular weight of 470.49 g/mol. Its IUPAC name is (5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.

Molecular Properties

Compound Name(5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
PubChem CID58042080
Molecular FormulaC25H22N6O4
Molecular Weight470.49 g/mol
Exact Mass470.17
IUPAC Name(5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
SMILESCOc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4c(N)n[nH]c4C)cc3)NC(=O)NC1=O)C2
InChIInChI=1S/C25H22N6O4/c1-14-20(21(26)30-29-14)16-5-3-15(4-6-16)9-10-25(23(33)27-24(34)28-25)13-31-12-17-7-8-18(35-2)11-19(17)22(31)32/h3-8,11H,12-13H2,1-2H3,(H3,26,29,30)(H2,27,28,33,34)/t25-/m1/s1
InChIKeyPPORCIFWDHCTSP-RUZDIDTESA-N
XLogP1.56
TPSA142.44 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.49
LogP ≤ 51.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione with MolForge

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Related Compounds

(R)-5-((6-methoxy-1-oxoisoindolin-2-yl)methyl)-5-(4-(1-methyl-1H-pyrazol-4-yl)phenyl)imidazolidine-2,4-dione
CID 49865168
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[4-[4-(1H-pyrazol-5-yl)phenyl]phenyl]imidazolidine-2,4-dione
CID 49865287
(5R)-5-[2-[3-amino-1-[2-(dimethylamino)ethyl]indazol-5-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46200565
(5R)-5-[2-(3-amino-1-methylindazol-5-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46200566
(5R)-5-[2-[4-(5-amino-1-methylpyrazol-3-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46200718
(5R)-5-[2-[4-(3-amino-1H-pyrazol-5-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46200719
(5R)-5-[2-(3-amino-1-methylindazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 46200722
(5R)-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]-5-[2-(3-methyl-2H-indazol-6-yl)ethynyl]imidazolidine-2,4-dione
CID 46200886
(5R)-5-[2-(3-amino-1H-indazol-6-yl)ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58041833
(5R)-5-[2-[4-(5-amino-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58041926
(5R)-5-[2-[3-(4-ethylpiperazin-1-yl)-1H-indazol-6-yl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58041950
(5R)-5-[2-[4-[5-(ethylamino)-1,3,4-oxadiazol-2-yl]phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione
CID 58041958

Frequently Asked Questions

What is the IUPAC name of (5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The IUPAC name of (5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione (CID 58042080) is (5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione.
What is the SMILES notation for (5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The canonical SMILES for (5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is COc1ccc2c(c1)C(=O)N(C[C@@]1(C#Cc3ccc(-c4c(N)n[nH]c4C)cc3)NC(=O)NC1=O)C2.
What is the InChIKey of (5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
The InChIKey is PPORCIFWDHCTSP-RUZDIDTESA-N. The full InChI is InChI=1S/C25H22N6O4/c1-14-20(21(26)30-29-14)16-5-3-15(4-6-16)9-10-25(23(33)27-24(34)28-25)13-31-12-17-7-8-18(35-2)11-19(17)22(31)32/h3-8,11H,12-13H2,1-2H3,(H3,26,29,30)(H2,27,28,33,34)/t25-/m1/s1.
What are the key properties of (5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione?
(5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione has a molecular weight of 470.49 g/mol, XLogP of 1.56, 4 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-[2-[4-(3-amino-5-methyl-1H-pyrazol-4-yl)phenyl]ethynyl]-5-[(5-methoxy-3-oxo-1H-isoindol-2-yl)methyl]imidazolidine-2,4-dione is sourced from PubChem (CID 58042080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).