11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide

C41H60ClN7O5S — CID 166735104

About 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide

11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide (PubChem CID 166735104) has the molecular formula C41H60ClN7O5S and a molecular weight of 798.49 g/mol. Its IUPAC name is 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide.

Molecular Properties

• Compound Name: 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide
• PubChem CID: 166735104
• Molecular Formula: C41H60ClN7O5S
• Molecular Weight: 798.49 g/mol
• Exact Mass: 797.41
• IUPAC Name: 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCCCCCCCCCC(N)=O)CC1
• InChI: InChI=1S/C41H60ClN7O5S/c1-28(2)54-36-25-32(31-19-22-49(23-20-31)27-39(51)44-21-15-11-9-7-6-8-10-12-18-38(43)50)30(5)24-35(36)47-41-45-26-33(42)40(48-41)46-34-16-13-14-17-37(34)55(52,53)29(3)4/h13-14,16-17,24-26,28-29,31H,6-12,15,18-23,27H2,1-5H3,(H2,43,50)(H,44,51)(H2,45,46,47,48)
• InChIKey: BDGCPYBINFOMDE-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 168.64 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 10
• Rotatable Bonds: 22
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	798.49
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide?

The IUPAC name of 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide (CID 166735104) is 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide.

What is the SMILES notation for 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide?

The canonical SMILES for 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCCCCCCCCCC(N)=O)CC1.

What is the InChIKey of 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide?

The InChIKey is BDGCPYBINFOMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H60ClN7O5S/c1-28(2)54-36-25-32(31-19-22-49(23-20-31)27-39(51)44-21-15-11-9-7-6-8-10-12-18-38(43)50)30(5)24-35(36)47-41-45-26-33(42)40(48-41)46-34-16-13-14-17-37(34)55(52,53)29(3)4/h13-14,16-17,24-26,28-29,31H,6-12,15,18-23,27H2,1-5H3,(H2,43,50)(H,44,51)(H2,45,46,47,48).

What are the key properties of 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide?

11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide has a molecular weight of 798.49 g/mol, XLogP of 8.19, 22 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 11-[[2-[4-[4-[[5-chloro-4-(2-propan-2-ylsulfonylanilino)pyrimidin-2-yl]amino]-2-methyl-5-propan-2-yloxyphenyl]piperidin-1-yl]acetyl]amino]undecanamide is sourced from PubChem (CID 166735104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).