[(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone

C41H51N11O6 — CID 178031344

About [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone

[(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (PubChem CID 178031344) has the molecular formula C41H51N11O6 and a molecular weight of 793.93 g/mol. Its IUPAC name is [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone.

Molecular Properties

• Compound Name: [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone
• PubChem CID: 178031344
• Molecular Formula: C41H51N11O6
• Molecular Weight: 793.93 g/mol
• Exact Mass: 793.40
• IUPAC Name: [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-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)N5CCN(c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)n6)[C@@H](CO)C5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C41H51N11O6/c1-25(2)32-16-33(35(55)17-34(32)54)38(57)51-21-28-4-3-26(15-29(28)22-51)20-48-7-5-27(6-8-48)37(56)50-9-10-52(31(23-50)24-53)41-46-36(30-18-43-39(42)44-19-30)45-40(47-41)49-11-13-58-14-12-49/h3-4,15-19,25,27,31,53-55H,5-14,20-24H2,1-2H3,(H2,42,43,44)/t31-/m1/s1
• InChIKey: XJFVRAJPNQYIDJ-WJOKGBTCSA-N
• XLogP: 2.36
• TPSA: 210.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	793.93
LogP ≤ 5	2.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The IUPAC name of [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone (CID 178031344) is [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-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 [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The canonical SMILES for [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-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)N5CCN(c6nc(-c7cnc(N)nc7)nc(N7CCOCC7)n6)[C@@H](CO)C5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

The InChIKey is XJFVRAJPNQYIDJ-WJOKGBTCSA-N. The full InChI is InChI=1S/C41H51N11O6/c1-25(2)32-16-33(35(55)17-34(32)54)38(57)51-21-28-4-3-26(15-29(28)22-51)20-48-7-5-27(6-8-48)37(56)50-9-10-52(31(23-50)24-53)41-46-36(30-18-43-39(42)44-19-30)45-40(47-41)49-11-13-58-14-12-49/h3-4,15-19,25,27,31,53-55H,5-14,20-24H2,1-2H3,(H2,42,43,44)/t31-/m1/s1.

What are the key properties of [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-yl]-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]methanone?

[(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-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 793.93 g/mol, XLogP of 2.36, 9 rotatable bonds, 4 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R)-4-[4-(2-aminopyrimidin-5-yl)-6-morpholin-4-yl-1,3,5-triazin-2-yl]-3-(hydroxymethyl)piperazin-1-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 178031344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).