tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane

C58H89ClN16O4 — CID 159484025

About tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane

tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane (PubChem CID 159484025) has the molecular formula C58H89ClN16O4 and a molecular weight of 1109.91 g/mol. Its IUPAC name is tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane.

Molecular Properties

• Compound Name: tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane
• PubChem CID: 159484025
• Molecular Formula: C58H89ClN16O4
• Molecular Weight: 1109.91 g/mol
• Exact Mass: 1108.69
• IUPAC Name: tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane
• SMILES: C.C.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.Cc1nc2cnc(Nc3ccnc(Cl)n3)cc2n1C(C)C.Cc1nc2cnc(Nc3ccnc(N4CCC5(CCN(C(=O)OC(C)(C)C)CC5)CC4)n3)cc2n1C(C)C
• InChI: InChI=1S/C28H40N8O2.C14H15ClN6.C14H26N2O2.2CH4/c1-19(2)36-20(3)31-21-18-30-24(17-22(21)36)32-23-7-12-29-25(33-23)34-13-8-28(9-14-34)10-15-35(16-11-28)26(37)38-27(4,5)6;1-8(2)21-9(3)18-10-7-17-13(6-11(10)21)19-12-4-5-16-14(15)20-12;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;;/h7,12,17-19H,8-11,13-16H2,1-6H3,(H,29,30,32,33);4-8H,1-3H3,(H,16,17,19,20);15H,4-11H2,1-3H3;2*1H4
• InChIKey: LXIYKKLBXSFHNI-UHFFFAOYSA-N
• XLogP: 12.64
• TPSA: 211.39 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 7
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1109.91
LogP ≤ 5	12.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane?

The IUPAC name of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane (CID 159484025) is tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane.

What is the SMILES notation for tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane?

The canonical SMILES for tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane is C.C.CC(C)(C)OC(=O)N1CCC2(CCNCC2)CC1.Cc1nc2cnc(Nc3ccnc(Cl)n3)cc2n1C(C)C.Cc1nc2cnc(Nc3ccnc(N4CCC5(CCN(C(=O)OC(C)(C)C)CC5)CC4)n3)cc2n1C(C)C.

What is the InChIKey of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane?

The InChIKey is LXIYKKLBXSFHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N8O2.C14H15ClN6.C14H26N2O2.2CH4/c1-19(2)36-20(3)31-21-18-30-24(17-22(21)36)32-23-7-12-29-25(33-23)34-13-8-28(9-14-34)10-15-35(16-11-28)26(37)38-27(4,5)6;1-8(2)21-9(3)18-10-7-17-13(6-11(10)21)19-12-4-5-16-14(15)20-12;1-13(2,3)18-12(17)16-10-6-14(7-11-16)4-8-15-9-5-14;;/h7,12,17-19H,8-11,13-16H2,1-6H3,(H,29,30,32,33);4-8H,1-3H3,(H,16,17,19,20);15H,4-11H2,1-3H3;2*1H4.

What are the key properties of tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane?

tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane has a molecular weight of 1109.91 g/mol, XLogP of 12.64, 7 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3,9-diazaspiro[5.5]undecane-3-carboxylate;tert-butyl 9-[4-[(2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-yl)amino]pyrimidin-2-yl]-3,9-diazaspiro[5.5]undecane-3-carboxylate;N-(2-chloropyrimidin-4-yl)-2-methyl-1-propan-2-ylimidazo[4,5-c]pyridin-6-amine;methane is sourced from PubChem (CID 159484025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).