1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane

C27H36N6O2S — CID 159574224

About 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane

1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane (PubChem CID 159574224) has the molecular formula C27H36N6O2S and a molecular weight of 508.69 g/mol. Its IUPAC name is 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane.

Molecular Properties

• Compound Name: 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane
• PubChem CID: 159574224
• Molecular Formula: C27H36N6O2S
• Molecular Weight: 508.69 g/mol
• Exact Mass: 508.26
• IUPAC Name: 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane
• SMILES: CCCC(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1.S
• InChI: InChI=1S/C27H34N6O2.H2S/c1-2-3-25(34)33-13-8-20(9-14-33)19-4-6-21(7-5-19)23-16-24-26(30-11-10-29-24)27(32-23)31-18-22-17-28-12-15-35-22;/h4-7,10-11,16,20,22,28H,2-3,8-9,12-15,17-18H2,1H3,(H,31,32);1H2/t22-;/m0./s1
• InChIKey: MIESSXSREHMOTB-FTBISJDPSA-N
• XLogP: 3.71
• TPSA: 92.27 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.69
LogP ≤ 5	3.71
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane?

The IUPAC name of 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane (CID 159574224) is 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane.

What is the SMILES notation for 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane?

The canonical SMILES for 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane is CCCC(=O)N1CCC(c2ccc(-c3cc4nccnc4c(NC[C@@H]4CNCCO4)n3)cc2)CC1.S.

What is the InChIKey of 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane?

The InChIKey is MIESSXSREHMOTB-FTBISJDPSA-N. The full InChI is InChI=1S/C27H34N6O2.H2S/c1-2-3-25(34)33-13-8-20(9-14-33)19-4-6-21(7-5-19)23-16-24-26(30-11-10-29-24)27(32-23)31-18-22-17-28-12-15-35-22;/h4-7,10-11,16,20,22,28H,2-3,8-9,12-15,17-18H2,1H3,(H,31,32);1H2/t22-;/m0./s1.

What are the key properties of 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane?

1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane has a molecular weight of 508.69 g/mol, XLogP of 3.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[4-[5-[[(2S)-morpholin-2-yl]methylamino]pyrido[3,4-b]pyrazin-7-yl]phenyl]piperidin-1-yl]butan-1-one;sulfane is sourced from PubChem (CID 159574224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).