[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone

C44H55N11O6 — CID 178031144

About [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone

[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (PubChem CID 178031144) has the molecular formula C44H55N11O6 and a molecular weight of 833.99 g/mol. Its IUPAC name is [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
• PubChem CID: 178031144
• Molecular Formula: C44H55N11O6
• Molecular Weight: 833.99 g/mol
• Exact Mass: 833.43
• IUPAC Name: [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(C(=O)N5CCC6(CC5)CN(c5nc(-c7cnc(N)nc7)nc(N7CCOCC7)n5)CCO6)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C44H55N11O6/c1-28(2)34-20-35(37(57)21-36(34)56)40(59)55-25-31-4-3-29(19-32(31)26-55)24-51-9-5-30(6-10-51)39(58)52-11-7-44(8-12-52)27-54(15-18-61-44)43-49-38(33-22-46-41(45)47-23-33)48-42(50-43)53-13-16-60-17-14-53/h3-4,19-23,28,30,56-57H,5-18,24-27H2,1-2H3,(H2,45,46,47)
• InChIKey: GMHLNHQXMFVZAZ-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 199.73 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	833.99
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The IUPAC name of [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (CID 178031144) is [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.

What is the SMILES notation for [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The canonical SMILES for [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(C(=O)N5CCC6(CC5)CN(c5nc(-c7cnc(N)nc7)nc(N7CCOCC7)n5)CCO6)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The InChIKey is GMHLNHQXMFVZAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H55N11O6/c1-28(2)34-20-35(37(57)21-36(34)56)40(59)55-25-31-4-3-29(19-32(31)26-55)24-51-9-5-30(6-10-51)39(58)52-11-7-44(8-12-52)27-54(15-18-61-44)43-49-38(33-22-46-41(45)47-23-33)48-42(50-43)53-13-16-60-17-14-53/h3-4,19-23,28,30,56-57H,5-18,24-27H2,1-2H3,(H2,45,46,47).

What are the key properties of [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

[4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone has a molecular weight of 833.99 g/mol, XLogP of 3.55, 8 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-1-oxa-4,9-diazaspiro[5.5]undecan-9-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone is sourced from PubChem (CID 178031144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).