7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

C29H33N7 — CID 122608698

IUPAC7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc6ncn(C(C)(C)C)c6c5)c4n3)cc2)CC1
InChIInChI=1S/C29H33N7/c1-5-34-12-14-35(15-13-34)22-9-6-20(7-10-22)25-18-31-28-27(33-25)23(17-30-28)21-8-11-24-26(16-21)36(19-32-24)29(2,3)4/h6-11,16-19H,5,12-15H2,1-4H3,(H,30,31)
InChIKeyMLOROAPBDQDAJY-UHFFFAOYSA-N
MW479.63 g/mol
LogP5.54
Rot. Bonds4

About 7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine

7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (PubChem CID 122608698) has the molecular formula C29H33N7 and a molecular weight of 479.63 g/mol. Its IUPAC name is 7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.

Molecular Properties

Compound Name7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
PubChem CID122608698
Molecular FormulaC29H33N7
Molecular Weight479.63 g/mol
Exact Mass479.28
IUPAC Name7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine
SMILESCCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc6ncn(C(C)(C)C)c6c5)c4n3)cc2)CC1
InChIInChI=1S/C29H33N7/c1-5-34-12-14-35(15-13-34)22-9-6-20(7-10-22)25-18-31-28-27(33-25)23(17-30-28)21-8-11-24-26(16-21)36(19-32-24)29(2,3)4/h6-11,16-19H,5,12-15H2,1-4H3,(H,30,31)
InChIKeyMLOROAPBDQDAJY-UHFFFAOYSA-N
XLogP5.54
TPSA65.87 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.63
LogP ≤ 55.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The IUPAC name of 7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine (CID 122608698) is 7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine.
What is the SMILES notation for 7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The canonical SMILES for 7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is CCN1CCN(c2ccc(-c3cnc4[nH]cc(-c5ccc6ncn(C(C)(C)C)c6c5)c4n3)cc2)CC1.
What is the InChIKey of 7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
The InChIKey is MLOROAPBDQDAJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N7/c1-5-34-12-14-35(15-13-34)22-9-6-20(7-10-22)25-18-31-28-27(33-25)23(17-30-28)21-8-11-24-26(16-21)36(19-32-24)29(2,3)4/h6-11,16-19H,5,12-15H2,1-4H3,(H,30,31).
What are the key properties of 7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine?
7-(3-tert-butylbenzimidazol-5-yl)-2-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine has a molecular weight of 479.63 g/mol, XLogP of 5.54, 4 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-[4-(4-ethylpiperazin-1-yl)phenyl]-5H-pyrrolo[2,3-b]pyrazine is sourced from PubChem (CID 122608698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).