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

C26H34N8O2S — CID 157443425

IUPAC1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one
SMILESCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(C)c(N3CCN(C(=O)CN(C)C)CC3)n2)cc1
InChIInChI=1S/C26H34N8O2S/c1-17-14-22(31-30-17)27-24-19(3)25(34-12-10-33(11-13-34)23(36)16-32(4)5)29-26(28-24)37-21-8-6-20(7-9-21)15-18(2)35/h6-9,14H,10-13,15-16H2,1-5H3,(H2,27,28,29,30,31)
InChIKeyBRYFNXAZBWGZGB-UHFFFAOYSA-N
MW522.68 g/mol
LogP3.05
Rot. Bonds9

About 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-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-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one (PubChem CID 157443425) has the molecular formula C26H34N8O2S and a molecular weight of 522.68 g/mol. Its IUPAC name is 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one.

Molecular Properties

Compound Name1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one
PubChem CID157443425
Molecular FormulaC26H34N8O2S
Molecular Weight522.68 g/mol
Exact Mass522.25
IUPAC Name1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one
SMILESCC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(C)c(N3CCN(C(=O)CN(C)C)CC3)n2)cc1
InChIInChI=1S/C26H34N8O2S/c1-17-14-22(31-30-17)27-24-19(3)25(34-12-10-33(11-13-34)23(36)16-32(4)5)29-26(28-24)37-21-8-6-20(7-9-21)15-18(2)35/h6-9,14H,10-13,15-16H2,1-5H3,(H2,27,28,29,30,31)
InChIKeyBRYFNXAZBWGZGB-UHFFFAOYSA-N
XLogP3.05
TPSA110.35 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.68
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-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-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one (CID 157443425) is 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-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-methyl-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-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one is CC(=O)Cc1ccc(Sc2nc(Nc3cc(C)[nH]n3)c(C)c(N3CCN(C(=O)CN(C)C)CC3)n2)cc1.
What is the InChIKey of 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one?
The InChIKey is BRYFNXAZBWGZGB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N8O2S/c1-17-14-22(31-30-17)27-24-19(3)25(34-12-10-33(11-13-34)23(36)16-32(4)5)29-26(28-24)37-21-8-6-20(7-9-21)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-methyl-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-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one has a molecular weight of 522.68 g/mol, XLogP of 3.05, 9 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-5-methyl-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]propan-2-one is sourced from PubChem (CID 157443425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).