7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine

C24H21N7 — CID 122608972

IUPAC7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCc1ncc(C#Cc2cnc3[nH]cc(-c4ccc5ncn(C(C)(C)C)c5c4)c3n2)cn1
InChIInChI=1S/C24H21N7/c1-15-25-10-16(11-26-15)5-7-18-12-27-23-22(30-18)19(13-28-23)17-6-8-20-21(9-17)31(14-29-20)24(2,3)4/h6,8-14H,1-4H3,(H,27,28)
InChIKeyLAWQBGKRHKVBJF-UHFFFAOYSA-N
MW407.48 g/mol
LogP4.23
Rot. Bonds1

About 7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine

7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 122608972) has the molecular formula C24H21N7 and a molecular weight of 407.48 g/mol. Its IUPAC name is 7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID122608972
Molecular FormulaC24H21N7
Molecular Weight407.48 g/mol
Exact Mass407.19
IUPAC Name7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCc1ncc(C#Cc2cnc3[nH]cc(-c4ccc5ncn(C(C)(C)C)c5c4)c3n2)cn1
InChIInChI=1S/C24H21N7/c1-15-25-10-16(11-26-15)5-7-18-12-27-23-22(30-18)19(13-28-23)17-6-8-20-21(9-17)31(14-29-20)24(2,3)4/h6,8-14H,1-4H3,(H,27,28)
InChIKeyLAWQBGKRHKVBJF-UHFFFAOYSA-N
XLogP4.23
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.48
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-tert-butyl-6-(5-ethynyl-1H-pyrrolo[2,3-b]pyridin-3-yl)benzimidazole
CID 122608917
5-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]-N-cyclopropylpyrimidin-2-amine
CID 122670278
7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
CID 122608698
7-(3-tert-butylbenzimidazol-5-yl)-2-(3-piperidin-1-ylphenyl)-5H-pyrrolo[2,3-b]pyrazine
CID 122608955
7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(4-ethylpiperazin-1-yl)-4-pyridinyl]-5H-pyrrolo[2,3-b]pyrazine
CID 122670195
N-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-2-sulfonamide
CID 122608737
2-[3-[7-(3-tert-butylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]thiazinane
CID 122671466
N-methyl-N-[3-[7-(3-methylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide
CID 122608983
N-[3-[7-(3-methylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]propane-1-sulfonamide
CID 122609020
N-[3-[7-(3-propan-2-ylbenzimidazol-5-yl)-5H-pyrrolo[2,3-b]pyrazin-2-yl]phenyl]methanesulfonamide
CID 122608910
1-tert-butyl-6-methoxybenzimidazole
CID 21460432
5-methoxy-3-(3-propan-2-ylbenzimidazol-5-yl)-1H-pyrrolo[2,3-b]pyridine
CID 122608786

Frequently Asked Questions

What is the IUPAC name of 7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine (CID 122608972) is 7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine is Cc1ncc(C#Cc2cnc3[nH]cc(-c4ccc5ncn(C(C)(C)C)c5c4)c3n2)cn1.
What is the InChIKey of 7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is LAWQBGKRHKVBJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N7/c1-15-25-10-16(11-26-15)5-7-18-12-27-23-22(30-18)19(13-28-23)17-6-8-20-21(9-17)31(14-29-20)24(2,3)4/h6,8-14H,1-4H3,(H,27,28).
What are the key properties of 7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine?
7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 407.48 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(3-tert-butylbenzimidazol-5-yl)-2-[2-(2-methylpyrimidin-5-yl)ethynyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 122608972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).