5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide

C25H30N8O — CID 59496676

IUPAC5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCc3ccc(-c4cc(N5CCN(C)CC5)nc(N)n4)cc3C2)cn1
InChIInChI=1S/C25H30N8O/c1-27-24(34)21-6-5-20(15-28-21)33-8-7-17-3-4-18(13-19(17)16-33)22-14-23(30-25(26)29-22)32-11-9-31(2)10-12-32/h3-6,13-15H,7-12,16H2,1-2H3,(H,27,34)(H2,26,29,30)
InChIKeyASLUQAGAEALHOG-UHFFFAOYSA-N
MW458.57 g/mol
LogP1.79
Rot. Bonds4

About 5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide

5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide (PubChem CID 59496676) has the molecular formula C25H30N8O and a molecular weight of 458.57 g/mol. Its IUPAC name is 5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide.

Molecular Properties

Compound Name5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide
PubChem CID59496676
Molecular FormulaC25H30N8O
Molecular Weight458.57 g/mol
Exact Mass458.25
IUPAC Name5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide
SMILESCNC(=O)c1ccc(N2CCc3ccc(-c4cc(N5CCN(C)CC5)nc(N)n4)cc3C2)cn1
InChIInChI=1S/C25H30N8O/c1-27-24(34)21-6-5-20(15-28-21)33-8-7-17-3-4-18(13-19(17)16-33)22-14-23(30-25(26)29-22)32-11-9-31(2)10-12-32/h3-6,13-15H,7-12,16H2,1-2H3,(H,27,34)(H2,26,29,30)
InChIKeyASLUQAGAEALHOG-UHFFFAOYSA-N
XLogP1.79
TPSA103.51 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.57
LogP ≤ 51.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

N-[1-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]ethenyl]-1,3-thiazol-2-amine
CID 89035396
7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 75291056
methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate
CID 59496543
7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-(1-pyridin-3-ylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59496666
7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[1-(3-methyl-2-pyridinyl)piperidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59496652
7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1S,2R)-2-methoxy-2,3-dihydro-1H-inden-1-yl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 59496556
4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 91285396
4-(6-methoxy-3-pyridinyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 67302456
(1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59496689
7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-N-[(1R,2S)-2-(cyclopropylmethoxy)cyclohexyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 67543181
4-(4-methylpiperazin-1-yl)-6-[2-[1-(4-phenylpiperidin-1-yl)ethenyl]-3,4-dihydro-1H-isoquinolin-7-yl]pyrimidin-2-amine
CID 89035462
4-[1-[2-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]piperidin-4-yl]benzamide
CID 46701524

Frequently Asked Questions

What is the IUPAC name of 5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide?
The IUPAC name of 5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide (CID 59496676) is 5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide.
What is the SMILES notation for 5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide?
The canonical SMILES for 5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide is CNC(=O)c1ccc(N2CCc3ccc(-c4cc(N5CCN(C)CC5)nc(N)n4)cc3C2)cn1.
What is the InChIKey of 5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide?
The InChIKey is ASLUQAGAEALHOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N8O/c1-27-24(34)21-6-5-20(15-28-21)33-8-7-17-3-4-18(13-19(17)16-33)22-14-23(30-25(26)29-22)32-11-9-31(2)10-12-32/h3-6,13-15H,7-12,16H2,1-2H3,(H,27,34)(H2,26,29,30).
What are the key properties of 5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide?
5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide has a molecular weight of 458.57 g/mol, XLogP of 1.79, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-2-yl]-N-methylpyridine-2-carboxamide is sourced from PubChem (CID 59496676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).