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

C28H27N7O — CID 138586346

IUPAC2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide
SMILESCc1c[nH]c2ncc(-c3ccc4cnc(NC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cc12
InChIInChI=1S/C28H27N7O/c1-18-15-31-27-24(18)12-23(17-32-27)19-3-4-21-16-30-25(13-22(21)11-19)33-28(36)20-5-6-29-26(14-20)35-9-7-34(2)8-10-35/h3-6,11-17H,7-10H2,1-2H3,(H,31,32)(H,30,33,36)
InChIKeyBTIPFDKNGNVKHR-UHFFFAOYSA-N
MW477.57 g/mol
LogP4.49
Rot. Bonds4

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

2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide (PubChem CID 138586346) has the molecular formula C28H27N7O and a molecular weight of 477.57 g/mol. Its IUPAC name is 2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide.

Molecular Properties

Compound Name2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide
PubChem CID138586346
Molecular FormulaC28H27N7O
Molecular Weight477.57 g/mol
Exact Mass477.23
IUPAC Name2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide
SMILESCc1c[nH]c2ncc(-c3ccc4cnc(NC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cc12
InChIInChI=1S/C28H27N7O/c1-18-15-31-27-24(18)12-23(17-32-27)19-3-4-21-16-30-25(13-22(21)11-19)33-28(36)20-5-6-29-26(14-20)35-9-7-34(2)8-10-35/h3-6,11-17H,7-10H2,1-2H3,(H,31,32)(H,30,33,36)
InChIKeyBTIPFDKNGNVKHR-UHFFFAOYSA-N
XLogP4.49
TPSA90.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.57
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(4-methylpiperazin-1-yl)-N-[7-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)quinazolin-2-yl]pyridine-4-carboxamide
CID 138589711
N-[6-(5-amino-3-pyridinyl)isoquinolin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138586311
2-[4-(deuteriomethyl)piperazin-1-yl]-N-[6-(1H-pyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 175806566
5-fluoro-1H-pyrimidine-2,4-dione;2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide
CID 172880371
2-(4-methylpiperazin-1-yl)-N-[2-(2-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)-1,6-naphthyridin-7-yl]pyridine-4-carboxamide
CID 138590297
N-[3-[6-(dimethylamino)-3-pyridinyl]-1,7-naphthyridin-6-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138590492
2-(4-methylpiperazin-1-yl)-N-[3-(1-methylpyrazol-3-yl)-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138587897
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138590044
2-(4-methylpiperazin-1-yl)-N-[3-(1H-pyrrolo[2,3-c]pyridin-4-yl)-1,7-naphthyridin-6-yl]pyridine-4-carboxamide
CID 138590737
2-(4-methylpiperazin-1-yl)-N-[6-(1-methylpyrazol-4-yl)isoquinolin-3-yl]pyridine-4-carboxamide;oxalate;platinum(4+);trans-(1R,2R)-cyclohexane-1,2-diamine
CID 172880373
2-(4-methylpiperazin-1-yl)-N-[6-(1H-pyrrolo[2,3-c]pyridin-4-yl)-2,7-naphthyridin-3-yl]pyridine-4-carboxamide
CID 138590424
N-[6-(3-methylimidazol-4-yl)-2,7-naphthyridin-3-yl]-2-(4-methylpiperazin-1-yl)pyridine-4-carboxamide
CID 138587297

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The IUPAC name of 2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide (CID 138586346) is 2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide.
What is the SMILES notation for 2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The canonical SMILES for 2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide is Cc1c[nH]c2ncc(-c3ccc4cnc(NC(=O)c5ccnc(N6CCN(C)CC6)c5)cc4c3)cc12.
What is the InChIKey of 2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
The InChIKey is BTIPFDKNGNVKHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N7O/c1-18-15-31-27-24(18)12-23(17-32-27)19-3-4-21-16-30-25(13-22(21)11-19)33-28(36)20-5-6-29-26(14-20)35-9-7-34(2)8-10-35/h3-6,11-17H,7-10H2,1-2H3,(H,31,32)(H,30,33,36).
What are the key properties of 2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide?
2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide has a molecular weight of 477.57 g/mol, XLogP of 4.49, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylpiperazin-1-yl)-N-[6-(3-methyl-1H-pyrrolo[2,3-b]pyridin-5-yl)isoquinolin-3-yl]pyridine-4-carboxamide is sourced from PubChem (CID 138586346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).