1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one

C26H34N8O3S — CID 158634381

About 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one

1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one (PubChem CID 158634381) has the molecular formula C26H34N8O3S and a molecular weight of 538.68 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one.

Molecular Properties

• Compound Name: 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one
• PubChem CID: 158634381
• Molecular Formula: C26H34N8O3S
• Molecular Weight: 538.68 g/mol
• Exact Mass: 538.25
• IUPAC Name: 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(CC(C)=O)cc2)nc1N1CCN(C(=O)CN(C)C)CC1
• InChI: InChI=1S/C26H34N8O3S/c1-17-14-21(31-30-17)27-24-23(37-5)25(34-12-10-33(11-13-34)22(36)16-32(3)4)29-26(28-24)38-20-8-6-19(7-9-20)15-18(2)35/h6-9,14H,10-13,15-16H2,1-5H3,(H2,27,28,29,30,31)
• InChIKey: HZOZRRGIYANTRM-UHFFFAOYSA-N
• XLogP: 2.75
• TPSA: 119.58 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	538.68
LogP ≤ 5	2.75
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

The IUPAC name of 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one (CID 158634381) is 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one.

What is the SMILES notation for 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

The canonical SMILES for 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(CC(C)=O)cc2)nc1N1CCN(C(=O)CN(C)C)CC1.

What is the InChIKey of 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

The InChIKey is HZOZRRGIYANTRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O3S/c1-17-14-21(31-30-17)27-24-23(37-5)25(34-12-10-33(11-13-34)22(36)16-32(3)4)29-26(28-24)38-20-8-6-19(7-9-20)15-18(2)35/h6-9,14H,10-13,15-16H2,1-5H3,(H2,27,28,29,30,31).

What are the key properties of 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?

1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one has a molecular weight of 538.68 g/mol, XLogP of 2.75, 10 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methoxy-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one is sourced from PubChem (CID 158634381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).