6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine

C26H22N6S — CID 67339043

IUPAC6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
SMILESCSc1cccc(Nc2nccc3c(Nc4ncccc4-c4ccncn4)c(C)ccc23)c1
InChIInChI=1S/C26H22N6S/c1-17-8-9-21-20(10-14-29-25(21)31-18-5-3-6-19(15-18)33-2)24(17)32-26-22(7-4-12-28-26)23-11-13-27-16-30-23/h3-16H,1-2H3,(H,28,32)(H,29,31)
InChIKeyWIBNGMPJCQXSET-UHFFFAOYSA-N
MW450.57 g/mol
LogP6.60
Rot. Bonds6

About 6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine

6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine (PubChem CID 67339043) has the molecular formula C26H22N6S and a molecular weight of 450.57 g/mol. Its IUPAC name is 6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine.

Molecular Properties

Compound Name6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
PubChem CID67339043
Molecular FormulaC26H22N6S
Molecular Weight450.57 g/mol
Exact Mass450.16
IUPAC Name6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
SMILESCSc1cccc(Nc2nccc3c(Nc4ncccc4-c4ccncn4)c(C)ccc23)c1
InChIInChI=1S/C26H22N6S/c1-17-8-9-21-20(10-14-29-25(21)31-18-5-3-6-19(15-18)33-2)24(17)32-26-22(7-4-12-28-26)23-11-13-27-16-30-23/h3-16H,1-2H3,(H,28,32)(H,29,31)
InChIKeyWIBNGMPJCQXSET-UHFFFAOYSA-N
XLogP6.60
TPSA75.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.57
LogP ≤ 56.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The IUPAC name of 6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine (CID 67339043) is 6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine.
What is the SMILES notation for 6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The canonical SMILES for 6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine is CSc1cccc(Nc2nccc3c(Nc4ncccc4-c4ccncn4)c(C)ccc23)c1.
What is the InChIKey of 6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The InChIKey is WIBNGMPJCQXSET-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6S/c1-17-8-9-21-20(10-14-29-25(21)31-18-5-3-6-19(15-18)33-2)24(17)32-26-22(7-4-12-28-26)23-11-13-27-16-30-23/h3-16H,1-2H3,(H,28,32)(H,29,31).
What are the key properties of 6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine has a molecular weight of 450.57 g/mol, XLogP of 6.60, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-N-(3-methylsulfanylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine is sourced from PubChem (CID 67339043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).