2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide

C122H175Br4N27O16S4 — CID 165054227

About 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide

2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide (PubChem CID 165054227) has the molecular formula C122H175Br4N27O16S4 and a molecular weight of 2723.80 g/mol. Its IUPAC name is 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide.

Molecular Properties

• Compound Name: 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide
• PubChem CID: 165054227
• Molecular Formula: C122H175Br4N27O16S4
• Molecular Weight: 2723.80 g/mol
• Exact Mass: 2717.93
• IUPAC Name: 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide
• SMILES: C#CCCCCCCC(=O)NCCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)CC1.Cc1cccc(CCCCCOCCS(=O)(=O)N2CCC(Nc3ncc(Br)c(Nc4cccc(C)c4C(N)=O)n3)CC2)c1.Cc1cccc(Nc2nc(NC3CCN(S(=O)(=O)CCOCCCCCN4CC5(CCC(C)CC5)C4)CC3)ncc2Br)c1C(N)=O.Cc1cccc(Nc2nc(NC3CCN(S(=O)(=O)CCOCCCCCN4CCC(C)CC4)CC3)ncc2Br)c1C(N)=O
• InChI: InChI=1S/C33H50BrN7O4S.C31H41BrN6O4S.C30H46BrN7O4S.C28H38BrN7O4S/c1-24-9-13-33(14-10-24)22-40(23-33)15-4-3-5-18-45-19-20-46(43,44)41-16-11-26(12-17-41)37-32-36-21-27(34)31(39-32)38-28-8-6-7-25(2)29(28)30(35)42;1-22-8-6-11-24(20-22)10-4-3-5-17-42-18-19-43(40,41)38-15-13-25(14-16-38)35-31-34-21-26(32)30(37-31)36-27-12-7-9-23(2)28(27)29(33)39;1-22-9-14-37(15-10-22)13-4-3-5-18-42-19-20-43(40,41)38-16-11-24(12-17-38)34-30-33-21-25(31)29(36-30)35-26-8-6-7-23(2)27(26)28(32)39;1-3-4-5-6-7-8-12-24(37)31-15-18-41(39,40)36-16-13-21(14-17-36)33-28-32-19-22(29)27(35-28)34-23-11-9-10-20(2)25(23)26(30)38/h6-8,21,24,26H,3-5,9-20,22-23H2,1-2H3,(H2,35,42)(H2,36,37,38,39);6-9,11-12,20-21,25H,3-5,10,13-19H2,1-2H3,(H2,33,39)(H2,34,35,36,37);6-8,21-22,24H,3-5,9-20H2,1-2H3,(H2,32,39)(H2,33,34,35,36);1,9-11,19,21H,4-8,12-18H2,2H3,(H2,30,38)(H,31,37)(H2,32,33,34,35)
• InChIKey: QDLKCGJWXVVCTI-UHFFFAOYSA-N
• XLogP: 18.83
• TPSA: 584.51 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 34
• Rotatable Bonds: 60
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2723.80
LogP ≤ 5	18.83
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide?

The IUPAC name of 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide (CID 165054227) is 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide.

What is the SMILES notation for 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide?

The canonical SMILES for 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide is C#CCCCCCCC(=O)NCCS(=O)(=O)N1CCC(Nc2ncc(Br)c(Nc3cccc(C)c3C(N)=O)n2)CC1.Cc1cccc(CCCCCOCCS(=O)(=O)N2CCC(Nc3ncc(Br)c(Nc4cccc(C)c4C(N)=O)n3)CC2)c1.Cc1cccc(Nc2nc(NC3CCN(S(=O)(=O)CCOCCCCCN4CC5(CCC(C)CC5)C4)CC3)ncc2Br)c1C(N)=O.Cc1cccc(Nc2nc(NC3CCN(S(=O)(=O)CCOCCCCCN4CCC(C)CC4)CC3)ncc2Br)c1C(N)=O.

What is the InChIKey of 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide?

The InChIKey is QDLKCGJWXVVCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H50BrN7O4S.C31H41BrN6O4S.C30H46BrN7O4S.C28H38BrN7O4S/c1-24-9-13-33(14-10-24)22-40(23-33)15-4-3-5-18-45-19-20-46(43,44)41-16-11-26(12-17-41)37-32-36-21-27(34)31(39-32)38-28-8-6-7-25(2)29(28)30(35)42;1-22-8-6-11-24(20-22)10-4-3-5-17-42-18-19-43(40,41)38-15-13-25(14-16-38)35-31-34-21-26(32)30(37-31)36-27-12-7-9-23(2)28(27)29(33)39;1-22-9-14-37(15-10-22)13-4-3-5-18-42-19-20-43(40,41)38-16-11-24(12-17-38)34-30-33-21-25(31)29(36-30)35-26-8-6-7-23(2)27(26)28(32)39;1-3-4-5-6-7-8-12-24(37)31-15-18-41(39,40)36-16-13-21(14-17-36)33-28-32-19-22(29)27(35-28)34-23-11-9-10-20(2)25(23)26(30)38/h6-8,21,24,26H,3-5,9-20,22-23H2,1-2H3,(H2,35,42)(H2,36,37,38,39);6-9,11-12,20-21,25H,3-5,10,13-19H2,1-2H3,(H2,33,39)(H2,34,35,36,37);6-8,21-22,24H,3-5,9-20H2,1-2H3,(H2,32,39)(H2,33,34,35,36);1,9-11,19,21H,4-8,12-18H2,2H3,(H2,30,38)(H,31,37)(H2,32,33,34,35).

What are the key properties of 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide?

2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide has a molecular weight of 2723.80 g/mol, XLogP of 18.83, 60 rotatable bonds, 13 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-bromo-2-[[1-[2-[5-(7-methyl-2-azaspiro[3.5]nonan-2-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(3-methylphenyl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-[5-(4-methylpiperidin-1-yl)pentoxy]ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide;2-[[5-bromo-2-[[1-[2-(non-8-ynoylamino)ethylsulfonyl]piperidin-4-yl]amino]pyrimidin-4-yl]amino]-6-methylbenzamide is sourced from PubChem (CID 165054227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).