4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine

C23H27ClN8O3S — CID 70682715

About 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine

4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine (PubChem CID 70682715) has the molecular formula C23H27ClN8O3S and a molecular weight of 531.04 g/mol. Its IUPAC name is 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine.

Molecular Properties

• Compound Name: 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine
• PubChem CID: 70682715
• Molecular Formula: C23H27ClN8O3S
• Molecular Weight: 531.04 g/mol
• Exact Mass: 530.16
• IUPAC Name: 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine
• SMILES: CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)CC1
• InChI: InChI=1S/C23H27ClN8O3S/c1-36(33,34)31-6-4-29(5-7-31)14-18-15-32-20(24)19(17-12-16-2-3-25-21(16)26-13-17)28-22(23(32)27-18)30-8-10-35-11-9-30/h2-3,12-13,15H,4-11,14H2,1H3,(H,25,26)
• InChIKey: JKSUJXQHJQMPFW-UHFFFAOYSA-N
• XLogP: 1.84
• TPSA: 111.96 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	531.04
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine?

The IUPAC name of 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine (CID 70682715) is 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine.

What is the SMILES notation for 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine?

The canonical SMILES for 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine is CS(=O)(=O)N1CCN(Cc2cn3c(Cl)c(-c4cnc5[nH]ccc5c4)nc(N4CCOCC4)c3n2)CC1.

What is the InChIKey of 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine?

The InChIKey is JKSUJXQHJQMPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN8O3S/c1-36(33,34)31-6-4-29(5-7-31)14-18-15-32-20(24)19(17-12-16-2-3-25-21(16)26-13-17)28-22(23(32)27-18)30-8-10-35-11-9-30/h2-3,12-13,15H,4-11,14H2,1H3,(H,25,26).

What are the key properties of 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine?

4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine has a molecular weight of 531.04 g/mol, XLogP of 1.84, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-chloro-2-[(4-methylsulfonylpiperazin-1-yl)methyl]-6-(1H-pyrrolo[2,3-b]pyridin-5-yl)imidazo[1,2-a]pyrazin-8-yl]morpholine is sourced from PubChem (CID 70682715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).