2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one

C28H30N6O2 — CID 146421533

IUPAC2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one
SMILESCC(C)CC1(c2ccccc2)N=C(N)N([C@H](C)c2cccc(C(=O)N3Cc4nccnc4C3)c2)C1=O
InChIInChI=1S/C28H30N6O2/c1-18(2)15-28(22-10-5-4-6-11-22)26(36)34(27(29)32-28)19(3)20-8-7-9-21(14-20)25(35)33-16-23-24(17-33)31-13-12-30-23/h4-14,18-19H,15-17H2,1-3H3,(H2,29,32)/t19-,28?/m1/s1
InChIKeyQXLAHWHAUIHJBY-OJQMSQGESA-N
MW482.59 g/mol
LogP3.79
Rot. Bonds6

About 2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one

2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one (PubChem CID 146421533) has the molecular formula C28H30N6O2 and a molecular weight of 482.59 g/mol. Its IUPAC name is 2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one
PubChem CID146421533
Molecular FormulaC28H30N6O2
Molecular Weight482.59 g/mol
Exact Mass482.24
IUPAC Name2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one
SMILESCC(C)CC1(c2ccccc2)N=C(N)N([C@H](C)c2cccc(C(=O)N3Cc4nccnc4C3)c2)C1=O
InChIInChI=1S/C28H30N6O2/c1-18(2)15-28(22-10-5-4-6-11-22)26(36)34(27(29)32-28)19(3)20-8-7-9-21(14-20)25(35)33-16-23-24(17-33)31-13-12-30-23/h4-14,18-19H,15-17H2,1-3H3,(H2,29,32)/t19-,28?/m1/s1
InChIKeyQXLAHWHAUIHJBY-OJQMSQGESA-N
XLogP3.79
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.59
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one?
The IUPAC name of 2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one (CID 146421533) is 2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one is CC(C)CC1(c2ccccc2)N=C(N)N([C@H](C)c2cccc(C(=O)N3Cc4nccnc4C3)c2)C1=O.
What is the InChIKey of 2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one?
The InChIKey is QXLAHWHAUIHJBY-OJQMSQGESA-N. The full InChI is InChI=1S/C28H30N6O2/c1-18(2)15-28(22-10-5-4-6-11-22)26(36)34(27(29)32-28)19(3)20-8-7-9-21(14-20)25(35)33-16-23-24(17-33)31-13-12-30-23/h4-14,18-19H,15-17H2,1-3H3,(H2,29,32)/t19-,28?/m1/s1.
What are the key properties of 2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one?
2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one has a molecular weight of 482.59 g/mol, XLogP of 3.79, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[(1R)-1-[3-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)phenyl]ethyl]-5-(2-methylpropyl)-5-phenylimidazol-4-one is sourced from PubChem (CID 146421533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).