tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid

C67H104N16O8 — CID 161121227

About tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid

tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid (PubChem CID 161121227) has the molecular formula C67H104N16O8 and a molecular weight of 1261.67 g/mol. Its IUPAC name is tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid.

Molecular Properties

• Compound Name: tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid
• PubChem CID: 161121227
• Molecular Formula: C67H104N16O8
• Molecular Weight: 1261.67 g/mol
• Exact Mass: 1260.82
• IUPAC Name: tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid
• SMILES: C.Cc1nc2cnc(Nc3ccnc(N4CCC5(CCN(CCCOCCCOCC(=O)O)CC5)CC4)n3)cc2n1C(C)C.Cc1nc2cnc(Nc3ccnc(N4CCC5(CCN(CCCOCCCOCC(=O)OC(C)(C)C)CC5)CC4)n3)cc2n1C(C)C
• InChI: InChI=1S/C35H54N8O4.C31H46N8O4.CH4/c1-26(2)43-27(3)38-28-24-37-31(23-29(28)43)39-30-9-14-36-33(40-30)42-18-12-35(13-19-42)10-16-41(17-11-35)15-7-20-45-21-8-22-46-25-32(44)47-34(4,5)6;1-23(2)39-24(3)34-25-21-33-28(20-26(25)39)35-27-6-11-32-30(36-27)38-15-9-31(10-16-38)7-13-37(14-8-31)12-4-17-42-18-5-19-43-22-29(40)41;/h9,14,23-24,26H,7-8,10-13,15-22,25H2,1-6H3,(H,36,37,39,40);6,11,20-21,23H,4-5,7-10,12-19,22H2,1-3H3,(H,40,41)(H,32,33,35,36);1H4
• InChIKey: UKZAADQBRJMLFK-UHFFFAOYSA-N
• XLogP: 10.76
• TPSA: 250.52 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 23
• Rotatable Bonds: 28
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1261.67
LogP ≤ 5	10.76
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	23

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid?

The IUPAC name of tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid (CID 161121227) is tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid.

What is the SMILES notation for tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid?

The canonical SMILES for tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid is C.Cc1nc2cnc(Nc3ccnc(N4CCC5(CCN(CCCOCCCOCC(=O)O)CC5)CC4)n3)cc2n1C(C)C.Cc1nc2cnc(Nc3ccnc(N4CCC5(CCN(CCCOCCCOCC(=O)OC(C)(C)C)CC5)CC4)n3)cc2n1C(C)C.

What is the InChIKey of tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid?

The InChIKey is UKZAADQBRJMLFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H54N8O4.C31H46N8O4.CH4/c1-26(2)43-27(3)38-28-24-37-31(23-29(28)43)39-30-9-14-36-33(40-30)42-18-12-35(13-19-42)10-16-41(17-11-35)15-7-20-45-21-8-22-46-25-32(44)47-34(4,5)6;1-23(2)39-24(3)34-25-21-33-28(20-26(25)39)35-27-6-11-32-30(36-27)38-15-9-31(10-16-38)7-13-37(14-8-31)12-4-17-42-18-5-19-43-22-29(40)41;/h9,14,23-24,26H,7-8,10-13,15-22,25H2,1-6H3,(H,36,37,39,40);6,11,20-21,23H,4-5,7-10,12-19,22H2,1-3H3,(H,40,41)(H,32,33,35,36);1H4.

What are the key properties of tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid?

tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid has a molecular weight of 1261.67 g/mol, XLogP of 10.76, 28 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetate;methane;2-[3-[3-[3-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecan-9-yl]propoxy]propoxy]acetic acid is sourced from PubChem (CID 161121227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).