1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea

C29H36N6O4S — CID 67335177

About 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea

1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea (PubChem CID 67335177) has the molecular formula C29H36N6O4S and a molecular weight of 564.71 g/mol. Its IUPAC name is 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea.

Molecular Properties

• Compound Name: 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea
• PubChem CID: 67335177
• Molecular Formula: C29H36N6O4S
• Molecular Weight: 564.71 g/mol
• Exact Mass: 564.25
• IUPAC Name: 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea
• SMILES: Cc1ccc(NC(=O)N(C2CCC2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)nc3)CC2)cn1
• InChI: InChI=1S/C29H36N6O4S/c1-21-6-8-24(19-30-21)32-29(36)35(25-4-3-5-25)26-14-16-34(17-15-26)20-22-7-13-28(31-18-22)39-27-11-9-23(10-12-27)33-40(2,37)38/h6-13,18-19,25-26,33H,3-5,14-17,20H2,1-2H3,(H,32,36)
• InChIKey: DKIQRYOLGICYCP-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 116.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	564.71
LogP ≤ 5	5.00
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea?

The IUPAC name of 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea (CID 67335177) is 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea.

What is the SMILES notation for 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea?

The canonical SMILES for 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea is Cc1ccc(NC(=O)N(C2CCC2)C2CCN(Cc3ccc(Oc4ccc(NS(C)(=O)=O)cc4)nc3)CC2)cn1.

What is the InChIKey of 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea?

The InChIKey is DKIQRYOLGICYCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N6O4S/c1-21-6-8-24(19-30-21)32-29(36)35(25-4-3-5-25)26-14-16-34(17-15-26)20-22-7-13-28(31-18-22)39-27-11-9-23(10-12-27)33-40(2,37)38/h6-13,18-19,25-26,33H,3-5,14-17,20H2,1-2H3,(H,32,36).

What are the key properties of 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea?

1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea has a molecular weight of 564.71 g/mol, XLogP of 5.00, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-cyclobutyl-1-[1-[[6-[4-(methanesulfonamido)phenoxy]-3-pyridinyl]methyl]piperidin-4-yl]-3-(6-methyl-3-pyridinyl)urea is sourced from PubChem (CID 67335177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).