2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one

C27H22N6O2S — CID 135155720

IUPAC2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cc(C(=O)N2Cc3nccnc3C2)cs1
InChIInChI=1S/C27H22N6O2S/c28-26-31-27(19-7-3-1-4-8-19,20-9-5-2-6-10-20)25(35)33(26)14-21-13-18(17-36-21)24(34)32-15-22-23(16-32)30-12-11-29-22/h1-13,17H,14-16H2,(H2,28,31)
InChIKeyANXQEQPQDIKPHE-UHFFFAOYSA-N
MW494.58 g/mol
LogP3.29
Rot. Bonds5

About 2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one

2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one (PubChem CID 135155720) has the molecular formula C27H22N6O2S and a molecular weight of 494.58 g/mol. Its IUPAC name is 2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one.

Molecular Properties

Compound Name2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one
PubChem CID135155720
Molecular FormulaC27H22N6O2S
Molecular Weight494.58 g/mol
Exact Mass494.15
IUPAC Name2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one
SMILESNC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cc(C(=O)N2Cc3nccnc3C2)cs1
InChIInChI=1S/C27H22N6O2S/c28-26-31-27(19-7-3-1-4-8-19,20-9-5-2-6-10-20)25(35)33(26)14-21-13-18(17-36-21)24(34)32-15-22-23(16-32)30-12-11-29-22/h1-13,17H,14-16H2,(H2,28,31)
InChIKeyANXQEQPQDIKPHE-UHFFFAOYSA-N
XLogP3.29
TPSA104.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.58
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one?
The IUPAC name of 2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one (CID 135155720) is 2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one.
What is the SMILES notation for 2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one?
The canonical SMILES for 2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one is NC1=NC(c2ccccc2)(c2ccccc2)C(=O)N1Cc1cc(C(=O)N2Cc3nccnc3C2)cs1.
What is the InChIKey of 2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one?
The InChIKey is ANXQEQPQDIKPHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N6O2S/c28-26-31-27(19-7-3-1-4-8-19,20-9-5-2-6-10-20)25(35)33(26)14-21-13-18(17-36-21)24(34)32-15-22-23(16-32)30-12-11-29-22/h1-13,17H,14-16H2,(H2,28,31).
What are the key properties of 2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one?
2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one has a molecular weight of 494.58 g/mol, XLogP of 3.29, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-[[4-(5,7-dihydropyrrolo[3,4-b]pyrazine-6-carbonyl)thiophen-2-yl]methyl]-5,5-diphenylimidazol-4-one is sourced from PubChem (CID 135155720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).