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

C26H22N6O2S — CID 67338993

IUPAC6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
SMILESCc1ccc2c(Nc3cccc(S(C)(=O)=O)c3)nccc2c1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C26H22N6O2S/c1-17-8-9-21-20(10-14-29-25(21)31-18-5-3-6-19(15-18)35(2,33)34)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)
InChIKeyVMSZJVREHDJQKB-UHFFFAOYSA-N
MW482.57 g/mol
LogP5.29
Rot. Bonds6

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

6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine (PubChem CID 67338993) has the molecular formula C26H22N6O2S and a molecular weight of 482.57 g/mol. Its IUPAC name is 6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine.

Molecular Properties

Compound Name6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
PubChem CID67338993
Molecular FormulaC26H22N6O2S
Molecular Weight482.57 g/mol
Exact Mass482.15
IUPAC Name6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine
SMILESCc1ccc2c(Nc3cccc(S(C)(=O)=O)c3)nccc2c1Nc1ncccc1-c1ccncn1
InChIInChI=1S/C26H22N6O2S/c1-17-8-9-21-20(10-14-29-25(21)31-18-5-3-6-19(15-18)35(2,33)34)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)
InChIKeyVMSZJVREHDJQKB-UHFFFAOYSA-N
XLogP5.29
TPSA109.76 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.57
LogP ≤ 55.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

5-(5-Phenyl-4-(pyridin-2-ylmethylamino)quinazolin-2-yl)pyridine-3-sulfonamide
CID 51030730
6-Methyl-N5-(3-(pyrimidin-4-yl)pyridin-2-yl)-N1-(3-(trifluoromethyl)phenyl)isoquinoline-1,5-diamine
CID 16214904
Aminoisoquinoline, 15
CID 24863584
Aminoisoquinoline, 14
CID 44473103
4-amino-6-[[(1S)-1-(6-fluoro-4-methylsulfonyl-3-phenylquinolin-2-yl)ethyl]amino]pyrimidine-5-carbonitrile
CID 49872927
TGFbetaRI-IN-3
CID 162640856
N-(5-chloropyrimidin-2-yl)-7-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]quinolin-4-amine
CID 122196557
N-[2-(2-methylphenyl)-4-pyridinyl]-7-(4-methylsulfonylphenyl)quinolin-4-amine
CID 164625701
5-Phenyl-4-(pyridin-2-ylmethylamino)-2-[5-(sulfamoylamino)-3-pyridinyl]quinazoline
CID 51030834
N-(3-(methylthio)phenyl)-2-(pyridin-3-yl)-4-o-tolyl-7,8-dihydropyrido[4,3-d]pyrimidine-6(5H)-carboxamide
CID 54583515
N-(3-morpholin-4-ylsulfonylphenyl)-5-phenyl-2-pyrimidin-5-ylquinazolin-4-amine
CID 68204939
6-fluoro-7-(4-methyl-3-pyridinyl)-2-N-[4-(methylsulfonylmethyl)phenyl]quinazoline-2,5-diamine
CID 164514641

Frequently Asked Questions

What is the IUPAC name of 6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The IUPAC name of 6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine (CID 67338993) is 6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine.
What is the SMILES notation for 6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The canonical SMILES for 6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine is Cc1ccc2c(Nc3cccc(S(C)(=O)=O)c3)nccc2c1Nc1ncccc1-c1ccncn1.
What is the InChIKey of 6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
The InChIKey is VMSZJVREHDJQKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N6O2S/c1-17-8-9-21-20(10-14-29-25(21)31-18-5-3-6-19(15-18)35(2,33)34)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-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine?
6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine has a molecular weight of 482.57 g/mol, XLogP of 5.29, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-methyl-1-N-(3-methylsulfonylphenyl)-5-N-(3-pyrimidin-4-yl-2-pyridinyl)isoquinoline-1,5-diamine is sourced from PubChem (CID 67338993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).