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

C24H33N9O2S — CID 134363606

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

N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (PubChem CID 134363606) has the molecular formula C24H33N9O2S and a molecular weight of 511.66 g/mol. Its IUPAC name is N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• PubChem CID: 134363606
• Molecular Formula: C24H33N9O2S
• Molecular Weight: 511.66 g/mol
• Exact Mass: 511.25
• IUPAC Name: N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide
• SMILES: CNCCN1CCN(c2nc(Sc3ccc(NC(C)=O)cc3)nc(Nc3cc(C)[nH]n3)c2OC)CC1
• InChI: InChI=1S/C24H33N9O2S/c1-16-15-20(31-30-16)27-22-21(35-4)23(33-13-11-32(12-14-33)10-9-25-3)29-24(28-22)36-19-7-5-18(6-8-19)26-17(2)34/h5-8,15,25H,9-14H2,1-4H3,(H,26,34)(H2,27,28,29,30,31)
• InChIKey: JGBDETWCEJOLNP-UHFFFAOYSA-N
• XLogP: 2.71
• TPSA: 123.33 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.66
LogP ≤ 5	2.71
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide (CID 134363606) is N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide.

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

The canonical SMILES for N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is CNCCN1CCN(c2nc(Sc3ccc(NC(C)=O)cc3)nc(Nc3cc(C)[nH]n3)c2OC)CC1.

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

The InChIKey is JGBDETWCEJOLNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N9O2S/c1-16-15-20(31-30-16)27-22-21(35-4)23(33-13-11-32(12-14-33)10-9-25-3)29-24(28-22)36-19-7-5-18(6-8-19)26-17(2)34/h5-8,15,25H,9-14H2,1-4H3,(H,26,34)(H2,27,28,29,30,31).

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

N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide has a molecular weight of 511.66 g/mol, XLogP of 2.71, 10 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[5-methoxy-4-[4-[2-(methylamino)ethyl]piperazin-1-yl]-6-[(5-methyl-1H-pyrazol-3-yl)amino]pyrimidin-2-yl]sulfanylphenyl]acetamide is sourced from PubChem (CID 134363606), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).