N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine

C26H39N9O2S — CID 123166304

About N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine

N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine (PubChem CID 123166304) has the molecular formula C26H39N9O2S and a molecular weight of 541.73 g/mol. Its IUPAC name is N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine.

Molecular Properties

• Compound Name: N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
• PubChem CID: 123166304
• Molecular Formula: C26H39N9O2S
• Molecular Weight: 541.73 g/mol
• Exact Mass: 541.29
• IUPAC Name: N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine
• SMILES: CC(C)CS(=O)(=O)N1CC(C)CC(Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3c(ccn3C)n2)C1
• InChI: InChI=1S/C26H39N9O2S/c1-18(2)17-38(36,37)35-15-19(3)12-20(16-35)29-24-21(23-14-27-25-22(30-23)6-7-33(25)5)13-28-26(31-24)34-10-8-32(4)9-11-34/h6-7,13-14,18-20H,8-12,15-17H2,1-5H3,(H,28,29,31)
• InChIKey: CYRLDULLNYXFNN-UHFFFAOYSA-N
• XLogP: 2.29
• TPSA: 112.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.73
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?

The IUPAC name of N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine (CID 123166304) is N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine.

What is the SMILES notation for N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?

The canonical SMILES for N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine is CC(C)CS(=O)(=O)N1CC(C)CC(Nc2nc(N3CCN(C)CC3)ncc2-c2cnc3c(ccn3C)n2)C1.

What is the InChIKey of N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?

The InChIKey is CYRLDULLNYXFNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N9O2S/c1-18(2)17-38(36,37)35-15-19(3)12-20(16-35)29-24-21(23-14-27-25-22(30-23)6-7-33(25)5)13-28-26(31-24)34-10-8-32(4)9-11-34/h6-7,13-14,18-20H,8-12,15-17H2,1-5H3,(H,28,29,31).

What are the key properties of N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine?

N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine has a molecular weight of 541.73 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-methyl-1-(2-methylpropylsulfonyl)piperidin-3-yl]-2-(4-methylpiperazin-1-yl)-5-(5-methylpyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-4-amine is sourced from PubChem (CID 123166304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).