5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid

C25H28N6O2 — CID 91058590

IUPAC5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCc3ccc(-c4ccc(C(=O)O)nc4)cc3C2)n1
InChIInChI=1S/C25H28N6O2/c1-17-27-23(30-11-9-29(2)10-12-30)14-24(28-17)31-8-7-18-3-4-19(13-21(18)16-31)20-5-6-22(25(32)33)26-15-20/h3-6,13-15H,7-12,16H2,1-2H3,(H,32,33)
InChIKeyYOZQCZRESHXVHI-UHFFFAOYSA-N
MW444.54 g/mol
LogP2.86
Rot. Bonds4

About 5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid

5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid (PubChem CID 91058590) has the molecular formula C25H28N6O2 and a molecular weight of 444.54 g/mol. Its IUPAC name is 5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid
PubChem CID91058590
Molecular FormulaC25H28N6O2
Molecular Weight444.54 g/mol
Exact Mass444.23
IUPAC Name5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid
SMILESCc1nc(N2CCN(C)CC2)cc(N2CCc3ccc(-c4ccc(C(=O)O)nc4)cc3C2)n1
InChIInChI=1S/C25H28N6O2/c1-17-27-23(30-11-9-29(2)10-12-30)14-24(28-17)31-8-7-18-3-4-19(13-21(18)16-31)20-5-6-22(25(32)33)26-15-20/h3-6,13-15H,7-12,16H2,1-2H3,(H,32,33)
InChIKeyYOZQCZRESHXVHI-UHFFFAOYSA-N
XLogP2.86
TPSA85.69 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.54
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid with MolForge

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Related Compounds

1,8-Naphthyridine-2-carboxylic acid
CID 735156
3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49847377
3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(2-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49847378
4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49848258
4-[4-[8-[(3-Methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49849002
3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-1-(6-methylpyrimidin-4-yl)-2,4-dioxo-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49849120
3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-[6-(trifluoromethyl)pyrimidin-4-yl]-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 49849122
3-Methyl-4-[4-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]phenyl]benzoic acid
CID 57387541
3-Methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrazin-2-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid
CID 57387775
3-Methyl-4-[5-[8-[(3-methyl-2-pyridinyl)methyl]-2,4-dioxo-1-pyrimidin-4-yl-1,3,8-triazaspiro[4.5]decan-3-yl]-2-pyridinyl]benzoic acid
CID 57387776
4-[1-(2,4-diaminopteridin-6-yl)butan-2-yl]benzoic Acid
CID 10593093
5-hydroxy-5-[5-[4-methyl-6-[[4-(trifluoromethyl)pyridin-2-yl]amino]pyridin-2-yl]pyridin-2-yl]-7,8-dihydro-6H-naphthalene-2-carboxylic acid
CID 70983734

Frequently Asked Questions

What is the IUPAC name of 5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid (CID 91058590) is 5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid is Cc1nc(N2CCN(C)CC2)cc(N2CCc3ccc(-c4ccc(C(=O)O)nc4)cc3C2)n1.
What is the InChIKey of 5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid?
The InChIKey is YOZQCZRESHXVHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O2/c1-17-27-23(30-11-9-29(2)10-12-30)14-24(28-17)31-8-7-18-3-4-19(13-21(18)16-31)20-5-6-22(25(32)33)26-15-20/h3-6,13-15H,7-12,16H2,1-2H3,(H,32,33).
What are the key properties of 5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid?
5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid has a molecular weight of 444.54 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[2-methyl-6-(4-methylpiperazin-1-yl)pyrimidin-4-yl]-3,4-dihydro-1H-isoquinolin-7-yl]pyridine-2-carboxylic acid is sourced from PubChem (CID 91058590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).