6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

C29H30N8O3S — CID 155309681

About 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine

6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (PubChem CID 155309681) has the molecular formula C29H30N8O3S and a molecular weight of 570.68 g/mol. Its IUPAC name is 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

Molecular Properties

• Compound Name: 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• PubChem CID: 155309681
• Molecular Formula: C29H30N8O3S
• Molecular Weight: 570.68 g/mol
• Exact Mass: 570.22
• IUPAC Name: 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine
• SMILES: C=CS(=O)(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)cn2)CC1
• InChI: InChI=1S/C29H30N8O3S/c1-4-41(38,39)36-14-12-22(13-15-36)37-17-21(16-33-37)27-25(26-28(30)31-18-32-29(26)35(27)3)20-8-10-23(11-9-20)40-24-7-5-6-19(2)34-24/h4-11,16-18,22H,1,12-15H2,2-3H3,(H2,30,31,32)
• InChIKey: VGDSAFUGJROMJK-UHFFFAOYSA-N
• XLogP: 4.69
• TPSA: 134.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	570.68
LogP ≤ 5	4.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The IUPAC name of 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine (CID 155309681) is 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine.

What is the SMILES notation for 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The canonical SMILES for 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is C=CS(=O)(=O)N1CCC(n2cc(-c3c(-c4ccc(Oc5cccc(C)n5)cc4)c4c(N)ncnc4n3C)cn2)CC1.

What is the InChIKey of 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

The InChIKey is VGDSAFUGJROMJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H30N8O3S/c1-4-41(38,39)36-14-12-22(13-15-36)37-17-21(16-33-37)27-25(26-28(30)31-18-32-29(26)35(27)3)20-8-10-23(11-9-20)40-24-7-5-6-19(2)34-24/h4-11,16-18,22H,1,12-15H2,2-3H3,(H2,30,31,32).

What are the key properties of 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine?

6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine has a molecular weight of 570.68 g/mol, XLogP of 4.69, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[1-(1-ethenylsulfonylpiperidin-4-yl)pyrazol-4-yl]-7-methyl-5-[4-[(6-methyl-2-pyridinyl)oxy]phenyl]pyrrolo[2,3-d]pyrimidin-4-amine is sourced from PubChem (CID 155309681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).