2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide

C26H24N8O — CID 138586326

IUPAC2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnc6cc[nH]c6n5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C26H24N8O/c1-33-8-10-34(11-9-33)24-14-18(4-6-27-24)26(35)32-23-13-20-12-17(2-3-19(20)15-30-23)22-16-29-21-5-7-28-25(21)31-22/h2-7,12-16H,8-11H2,1H3,(H,28,31)(H,30,32,35)
InChIKeyILBMJYCNSYWLSX-UHFFFAOYSA-N
MW464.53 g/mol
LogP3.57
Rot. Bonds4

About 2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide

2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide (PubChem CID 138586326) has the molecular formula C26H24N8O and a molecular weight of 464.53 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide
PubChem CID138586326
Molecular FormulaC26H24N8O
Molecular Weight464.53 g/mol
Exact Mass464.21
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide
SMILESCN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnc6cc[nH]c6n5)ccc4cn3)ccn2)CC1
InChIInChI=1S/C26H24N8O/c1-33-8-10-34(11-9-33)24-14-18(4-6-27-24)26(35)32-23-13-20-12-17(2-3-19(20)15-30-23)22-16-29-21-5-7-28-25(21)31-22/h2-7,12-16H,8-11H2,1H3,(H,28,31)(H,30,32,35)
InChIKeyILBMJYCNSYWLSX-UHFFFAOYSA-N
XLogP3.57
TPSA102.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.53
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide (CID 138586326) is 2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide is CN1CCN(c2cc(C(=O)Nc3cc4cc(-c5cnc6cc[nH]c6n5)ccc4cn3)ccn2)CC1.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The InChIKey is ILBMJYCNSYWLSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N8O/c1-33-8-10-34(11-9-33)24-14-18(4-6-27-24)26(35)32-23-13-20-12-17(2-3-19(20)15-30-23)22-16-29-21-5-7-28-25(21)31-22/h2-7,12-16H,8-11H2,1H3,(H,28,31)(H,30,32,35).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide has a molecular weight of 464.53 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[6-(5H-pyrrolo[2,3-b]pyrazin-3-yl)isoquinolin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 138586326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).