6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine

C24H34N8O3S2 — CID 122625467

About 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine (PubChem CID 122625467) has the molecular formula C24H34N8O3S2 and a molecular weight of 546.72 g/mol. Its IUPAC name is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine
• PubChem CID: 122625467
• Molecular Formula: C24H34N8O3S2
• Molecular Weight: 546.72 g/mol
• Exact Mass: 546.22
• IUPAC Name: 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(C)(=O)=O)cc2)nc1N1CCN(CCN(C)C)CC1
• InChI: InChI=1S/C24H34N8O3S2/c1-17-16-20(29-28-17)25-22-21(35-4)23(32-14-12-31(13-15-32)11-10-30(2)3)27-24(26-22)36-18-6-8-19(9-7-18)37(5,33)34/h6-9,16H,10-15H2,1-5H3,(H2,25,26,27,28,29)
• InChIKey: WMTVIMVMLQWYPV-UHFFFAOYSA-N
• XLogP: 2.50
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	546.72
LogP ≤ 5	2.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine?

The IUPAC name of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine (CID 122625467) is 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine.

What is the SMILES notation for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine?

The canonical SMILES for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(C)(=O)=O)cc2)nc1N1CCN(CCN(C)C)CC1.

What is the InChIKey of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine?

The InChIKey is WMTVIMVMLQWYPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H34N8O3S2/c1-17-16-20(29-28-17)25-22-21(35-4)23(32-14-12-31(13-15-32)11-10-30(2)3)27-24(26-22)36-18-6-8-19(9-7-18)37(5,33)34/h6-9,16H,10-15H2,1-5H3,(H2,25,26,27,28,29).

What are the key properties of 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine?

6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine has a molecular weight of 546.72 g/mol, XLogP of 2.50, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-5-methoxy-N-(5-methyl-1H-pyrazol-3-yl)-2-(4-methylsulfonylphenyl)sulfanylpyrimidin-4-amine is sourced from PubChem (CID 122625467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).