1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone

C28H31N7O4S2 — CID 122635170

About 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone

1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone (PubChem CID 122635170) has the molecular formula C28H31N7O4S2 and a molecular weight of 593.74 g/mol. Its IUPAC name is 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone.

Molecular Properties

• Compound Name: 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone
• PubChem CID: 122635170
• Molecular Formula: C28H31N7O4S2
• Molecular Weight: 593.74 g/mol
• Exact Mass: 593.19
• IUPAC Name: 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone
• SMILES: COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(C(C)=O)c3)cc2)nc1N1CCNCC1
• InChI: InChI=1S/C28H31N7O4S2/c1-18-15-24(34-33-18)30-26-25(39-3)27(35-13-11-29-12-14-35)32-28(31-26)40-22-7-9-23(10-8-22)41(37,38)17-20-5-4-6-21(16-20)19(2)36/h4-10,15-16,29H,11-14,17H2,1-3H3,(H2,30,31,32,33,34)
• InChIKey: FGWDFDPQFKASQP-UHFFFAOYSA-N
• XLogP: 4.00
• TPSA: 142.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.74
LogP ≤ 5	4.00
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone?

The IUPAC name of 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone (CID 122635170) is 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone.

What is the SMILES notation for 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone?

The canonical SMILES for 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone is COc1c(Nc2cc(C)[nH]n2)nc(Sc2ccc(S(=O)(=O)Cc3cccc(C(C)=O)c3)cc2)nc1N1CCNCC1.

What is the InChIKey of 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone?

The InChIKey is FGWDFDPQFKASQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31N7O4S2/c1-18-15-24(34-33-18)30-26-25(39-3)27(35-13-11-29-12-14-35)32-28(31-26)40-22-7-9-23(10-8-22)41(37,38)17-20-5-4-6-21(16-20)19(2)36/h4-10,15-16,29H,11-14,17H2,1-3H3,(H2,30,31,32,33,34).

What are the key properties of 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone?

1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone has a molecular weight of 593.74 g/mol, XLogP of 4.00, 10 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[5-methoxy-4-[(5-methyl-1H-pyrazol-3-yl)amino]-6-piperazin-1-ylpyrimidin-2-yl]sulfanylphenyl]sulfonylmethyl]phenyl]ethanone is sourced from PubChem (CID 122635170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).