N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

C26H35N9O2S — CID 134363561

About N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide

N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 134363561) has the molecular formula C26H35N9O2S and a molecular weight of 537.69 g/mol. Its IUPAC name is N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• PubChem CID: 134363561
• Molecular Formula: C26H35N9O2S
• Molecular Weight: 537.69 g/mol
• Exact Mass: 537.26
• IUPAC Name: N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• SMILES: CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(C)c(N3CCN(C(=O)CCN(C)C)CC3)n2)cc1
• InChI: InChI=1S/C26H35N9O2S/c1-17-16-22(32-31-17)28-24-18(2)25(35-14-12-34(13-15-35)23(37)10-11-33(4)5)30-26(29-24)38-21-8-6-20(7-9-21)27-19(3)36/h6-9,16H,10-15H2,1-5H3,(H,27,36)(H2,28,29,30,31,32)
• InChIKey: XIWJJIPYMRRDRQ-UHFFFAOYSA-N
• XLogP: 3.27
• TPSA: 122.38 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.69
LogP ≤ 5	3.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The IUPAC name of N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 134363561) is N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

What is the SMILES notation for N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The canonical SMILES for N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is CC(=O)Nc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(C)c(N3CCN(C(=O)CCN(C)C)CC3)n2)cc1.

What is the InChIKey of N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

The InChIKey is XIWJJIPYMRRDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35N9O2S/c1-17-16-22(32-31-17)28-24-18(2)25(35-14-12-34(13-15-35)23(37)10-11-33(4)5)30-26(29-24)38-21-8-6-20(7-9-21)27-19(3)36/h6-9,16H,10-15H2,1-5H3,(H,27,36)(H2,28,29,30,31,32).

What are the key properties of N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide?

N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 537.69 g/mol, XLogP of 3.27, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[4-[3-(dimethylamino)propanoyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 134363561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).