(2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide

C22H26N6O7S2 — CID 134348313

About (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide

(2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide (PubChem CID 134348313) has the molecular formula C22H26N6O7S2 and a molecular weight of 550.62 g/mol. Its IUPAC name is (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide.

Molecular Properties

• Compound Name: (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide
• PubChem CID: 134348313
• Molecular Formula: C22H26N6O7S2
• Molecular Weight: 550.62 g/mol
• Exact Mass: 550.13
• IUPAC Name: (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide
• SMILES: C[C@H](Oc1nc(-c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc2nccnc12)[C@@H]1CN(C(N)=O)CCO1
• InChI: InChI=1S/C22H26N6O7S2/c1-14(19-13-27(22(23)29)10-11-34-19)35-21-20-18(24-8-9-25-20)12-17(26-21)15-4-6-16(7-5-15)28(36(2,30)31)37(3,32)33/h4-9,12,14,19H,10-11,13H2,1-3H3,(H2,23,29)/t14-,19-/m0/s1
• InChIKey: CRAHBGHMDUOHCM-LIRRHRJNSA-N
• XLogP: 0.96
• TPSA: 174.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	550.62
LogP ≤ 5	0.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide?

The IUPAC name of (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide (CID 134348313) is (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide.

What is the SMILES notation for (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide?

The canonical SMILES for (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide is C[C@H](Oc1nc(-c2ccc(N(S(C)(=O)=O)S(C)(=O)=O)cc2)cc2nccnc12)[C@@H]1CN(C(N)=O)CCO1.

What is the InChIKey of (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide?

The InChIKey is CRAHBGHMDUOHCM-LIRRHRJNSA-N. The full InChI is InChI=1S/C22H26N6O7S2/c1-14(19-13-27(22(23)29)10-11-34-19)35-21-20-18(24-8-9-25-20)12-17(26-21)15-4-6-16(7-5-15)28(36(2,30)31)37(3,32)33/h4-9,12,14,19H,10-11,13H2,1-3H3,(H2,23,29)/t14-,19-/m0/s1.

What are the key properties of (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide?

(2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide has a molecular weight of 550.62 g/mol, XLogP of 0.96, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-[(1S)-1-[7-[4-[bis(methylsulfonyl)amino]phenyl]pyrido[3,4-b]pyrazin-5-yl]oxyethyl]morpholine-4-carboxamide is sourced from PubChem (CID 134348313), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).