1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride

C30H36Cl3N7O4S — CID 66814732

About 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride

1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride (PubChem CID 66814732) has the molecular formula C30H36Cl3N7O4S and a molecular weight of 697.09 g/mol. Its IUPAC name is 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride.

Molecular Properties

• Compound Name: 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride
• PubChem CID: 66814732
• Molecular Formula: C30H36Cl3N7O4S
• Molecular Weight: 697.09 g/mol
• Exact Mass: 695.16
• IUPAC Name: 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride
• SMILES: Cc1ccc(NC(=O)N(c2ccccc2)C2CCN(Cc3cnc(Oc4ccc(NS(C)(=O)=O)cc4)cn3)CC2)cn1.Cl.Cl.Cl
• InChI: InChI=1S/C30H33N7O4S.3ClH/c1-22-8-9-24(18-31-22)34-30(38)37(26-6-4-3-5-7-26)27-14-16-36(17-15-27)21-25-19-33-29(20-32-25)41-28-12-10-23(11-13-28)35-42(2,39)40;;;/h3-13,18-20,27,35H,14-17,21H2,1-2H3,(H,34,38);3*1H
• InChIKey: HONNSLRMTKAFBI-UHFFFAOYSA-N
• XLogP: 6.31
• TPSA: 129.65 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	697.09
LogP ≤ 5	6.31
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride?

The IUPAC name of 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride (CID 66814732) is 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride.

What is the SMILES notation for 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride?

The canonical SMILES for 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride is Cc1ccc(NC(=O)N(c2ccccc2)C2CCN(Cc3cnc(Oc4ccc(NS(C)(=O)=O)cc4)cn3)CC2)cn1.Cl.Cl.Cl.

What is the InChIKey of 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride?

The InChIKey is HONNSLRMTKAFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33N7O4S.3ClH/c1-22-8-9-24(18-31-22)34-30(38)37(26-6-4-3-5-7-26)27-14-16-36(17-15-27)21-25-19-33-29(20-32-25)41-28-12-10-23(11-13-28)35-42(2,39)40;;;/h3-13,18-20,27,35H,14-17,21H2,1-2H3,(H,34,38);3*1H.

What are the key properties of 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride?

1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride has a molecular weight of 697.09 g/mol, XLogP of 6.31, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[[5-[4-(methanesulfonamido)phenoxy]pyrazin-2-yl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)-1-phenylurea;trihydrochloride is sourced from PubChem (CID 66814732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).