methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate

C26H30N8O3 — CID 59496543

IUPACmethyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)N2CCc3ccc(-c4cc(N5CCN(C)CC5)nc(N)n4)cc3C2)nc1
InChIInChI=1S/C26H30N8O3/c1-32-9-11-33(12-10-32)23-14-21(29-25(27)31-23)18-4-3-17-7-8-34(16-20(17)13-18)26(36)30-22-6-5-19(15-28-22)24(35)37-2/h3-6,13-15H,7-12,16H2,1-2H3,(H2,27,29,31)(H,28,30,36)
InChIKeyGCWRFNWBPBITCV-UHFFFAOYSA-N
MW502.58 g/mol
LogP2.25
Rot. Bonds4

About methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate

methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate (PubChem CID 59496543) has the molecular formula C26H30N8O3 and a molecular weight of 502.58 g/mol. Its IUPAC name is methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate
PubChem CID59496543
Molecular FormulaC26H30N8O3
Molecular Weight502.58 g/mol
Exact Mass502.24
IUPAC Namemethyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)N2CCc3ccc(-c4cc(N5CCN(C)CC5)nc(N)n4)cc3C2)nc1
InChIInChI=1S/C26H30N8O3/c1-32-9-11-33(12-10-32)23-14-21(29-25(27)31-23)18-4-3-17-7-8-34(16-20(17)13-18)26(36)30-22-6-5-19(15-28-22)24(35)37-2/h3-6,13-15H,7-12,16H2,1-2H3,(H2,27,29,31)(H,28,30,36)
InChIKeyGCWRFNWBPBITCV-UHFFFAOYSA-N
XLogP2.25
TPSA129.81 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.58
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate with MolForge

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Related Compounds

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
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
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
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
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
(1-benzoylpiperidin-4-yl) 7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 59496689
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
4-[2-(N-cyclohexyl-C-methylcarbonimidoyl)-3,4-dihydro-1H-isoquinolin-7-yl]-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 91285396
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-(6-methoxy-3-pyridinyl)-6-(4-methylpiperazin-1-yl)pyrimidin-2-amine
CID 67302456
N-[3-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]phenyl]-4-chlorobenzamide
CID 142998036

Frequently Asked Questions

What is the IUPAC name of methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate?
The IUPAC name of 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) is methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate.
What is the SMILES notation for methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate?
The canonical SMILES for methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate is COC(=O)c1ccc(NC(=O)N2CCc3ccc(-c4cc(N5CCN(C)CC5)nc(N)n4)cc3C2)nc1.
What is the InChIKey of methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate?
The InChIKey is GCWRFNWBPBITCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N8O3/c1-32-9-11-33(12-10-32)23-14-21(29-25(27)31-23)18-4-3-17-7-8-34(16-20(17)13-18)26(36)30-22-6-5-19(15-28-22)24(35)37-2/h3-6,13-15H,7-12,16H2,1-2H3,(H2,27,29,31)(H,28,30,36).
What are the key properties of methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate?
methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate has a molecular weight of 502.58 g/mol, XLogP of 2.25, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[[7-[2-amino-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline-2-carbonyl]amino]pyridine-3-carboxylate is sourced from PubChem (CID 59496543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).