2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid

C23H30N8O4S — CID 70307952

About 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid

2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid (PubChem CID 70307952) has the molecular formula C23H30N8O4S and a molecular weight of 514.61 g/mol. Its IUPAC name is 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid
• PubChem CID: 70307952
• Molecular Formula: C23H30N8O4S
• Molecular Weight: 514.61 g/mol
• Exact Mass: 514.21
• IUPAC Name: 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid
• SMILES: CS(=O)(=O)N(c1nc(N2CCC(CC(=O)O)CC2)ncc1-c1cnc2[nH]ccc2n1)C1CCCNC1
• InChI: InChI=1S/C23H30N8O4S/c1-36(34,35)31(16-3-2-7-24-12-16)22-17(19-14-26-21-18(28-19)4-8-25-21)13-27-23(29-22)30-9-5-15(6-10-30)11-20(32)33/h4,8,13-16,24H,2-3,5-7,9-12H2,1H3,(H,25,26)(H,32,33)
• InChIKey: CZRBRBDYCYQESV-UHFFFAOYSA-N
• XLogP: 1.62
• TPSA: 157.30 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.61
LogP ≤ 5	1.62
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid?

The IUPAC name of 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid (CID 70307952) is 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid.

What is the SMILES notation for 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid?

The canonical SMILES for 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid is CS(=O)(=O)N(c1nc(N2CCC(CC(=O)O)CC2)ncc1-c1cnc2[nH]ccc2n1)C1CCCNC1.

What is the InChIKey of 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid?

The InChIKey is CZRBRBDYCYQESV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N8O4S/c1-36(34,35)31(16-3-2-7-24-12-16)22-17(19-14-26-21-18(28-19)4-8-25-21)13-27-23(29-22)30-9-5-15(6-10-30)11-20(32)33/h4,8,13-16,24H,2-3,5-7,9-12H2,1H3,(H,25,26)(H,32,33).

What are the key properties of 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid?

2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid has a molecular weight of 514.61 g/mol, XLogP of 1.62, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[1-[4-[methylsulfonyl(piperidin-3-yl)amino]-5-(5H-pyrrolo[2,3-b]pyrazin-2-yl)pyrimidin-2-yl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 70307952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).