2-[2-[[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]ethoxy]ethyl methanesulfonate

C35H49ClN6O8S2 — CID 171490861

About 2-[2-[[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]ethoxy]ethyl methanesulfonate

2-[2-[[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]ethoxy]ethyl methanesulfonate (PubChem CID 171490861) has the molecular formula C35H49ClN6O8S2 and a molecular weight of 781.40 g/mol. Its IUPAC name is 2-[2-[[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]ethoxy]ethyl methanesulfonate.

Molecular Properties

• Compound Name: 2-[2-[[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]ethoxy]ethyl methanesulfonate
• PubChem CID: 171490861
• Molecular Formula: C35H49ClN6O8S2
• Molecular Weight: 781.40 g/mol
• Exact Mass: 780.27
• IUPAC Name: 2-[2-[[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]ethoxy]ethyl methanesulfonate
• SMILES: Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCOCCOS(C)(=O)=O)CC1
• InChI: InChI=1S/C35H49ClN6O8S2/c1-23(2)50-31-20-27(26-11-14-42(15-12-26)22-33(43)37-13-16-48-17-18-49-51(6,44)45)25(5)19-30(31)40-35-38-21-28(36)34(41-35)39-29-9-7-8-10-32(29)52(46,47)24(3)4/h7-10,19-21,23-24,26H,11-18,22H2,1-6H3,(H,37,43)(H2,38,39,40,41)
• InChIKey: AKZDFPSXMNFNPU-UHFFFAOYSA-N
• XLogP: 5.18
• TPSA: 178.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 18
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	781.40
LogP ≤ 5	5.18
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[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]ethoxy]ethyl methanesulfonate?

The IUPAC name of 2-[2-[[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]ethoxy]ethyl methanesulfonate (CID 171490861) is 2-[2-[[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]ethoxy]ethyl methanesulfonate.

What is the SMILES notation for 2-[2-[[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]ethoxy]ethyl methanesulfonate?

The canonical SMILES for 2-[2-[[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]ethoxy]ethyl methanesulfonate is Cc1cc(Nc2ncc(Cl)c(Nc3ccccc3S(=O)(=O)C(C)C)n2)c(OC(C)C)cc1C1CCN(CC(=O)NCCOCCOS(C)(=O)=O)CC1.

What is the InChIKey of 2-[2-[[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]ethoxy]ethyl methanesulfonate?

The InChIKey is AKZDFPSXMNFNPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H49ClN6O8S2/c1-23(2)50-31-20-27(26-11-14-42(15-12-26)22-33(43)37-13-16-48-17-18-49-51(6,44)45)25(5)19-30(31)40-35-38-21-28(36)34(41-35)39-29-9-7-8-10-32(29)52(46,47)24(3)4/h7-10,19-21,23-24,26H,11-18,22H2,1-6H3,(H,37,43)(H2,38,39,40,41).

What are the key properties of 2-[2-[[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]ethoxy]ethyl methanesulfonate?

2-[2-[[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]ethoxy]ethyl methanesulfonate has a molecular weight of 781.40 g/mol, XLogP of 5.18, 18 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[[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]ethoxy]ethyl methanesulfonate is sourced from PubChem (CID 171490861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).