1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone

C47H58N10O8 — CID 178031032

About 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone

1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone (PubChem CID 178031032) has the molecular formula C47H58N10O8 and a molecular weight of 891.04 g/mol. Its IUPAC name is 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone.

Molecular Properties

• Compound Name: 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone
• PubChem CID: 178031032
• Molecular Formula: C47H58N10O8
• Molecular Weight: 891.04 g/mol
• Exact Mass: 890.44
• IUPAC Name: 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(O)(C(=O)N5CCC(O)(CC(=O)N6CCc7c(nc(-c8cnc(N)nc8)nc7N7CCOCC7)C6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C47H58N10O8/c1-29(2)35-20-36(39(59)21-38(35)58)43(61)57-26-31-4-3-30(19-32(31)27-57)25-53-11-8-47(64,9-12-53)44(62)55-13-6-46(63,7-14-55)22-40(60)56-10-5-34-37(28-56)51-41(33-23-49-45(48)50-24-33)52-42(34)54-15-17-65-18-16-54/h3-4,19-21,23-24,29,58-59,63-64H,5-18,22,25-28H2,1-2H3,(H2,48,49,50)
• InChIKey: PHZMBOPCIDJUTG-UHFFFAOYSA-N
• XLogP: 2.70
• TPSA: 235.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 9
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.04
LogP ≤ 5	2.70
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone?

The IUPAC name of 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone (CID 178031032) is 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone.

What is the SMILES notation for 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone?

The canonical SMILES for 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(O)(C(=O)N5CCC(O)(CC(=O)N6CCc7c(nc(-c8cnc(N)nc8)nc7N7CCOCC7)C6)CC5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone?

The InChIKey is PHZMBOPCIDJUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H58N10O8/c1-29(2)35-20-36(39(59)21-38(35)58)43(61)57-26-31-4-3-30(19-32(31)27-57)25-53-11-8-47(64,9-12-53)44(62)55-13-6-46(63,7-14-55)22-40(60)56-10-5-34-37(28-56)51-41(33-23-49-45(48)50-24-33)52-42(34)54-15-17-65-18-16-54/h3-4,19-21,23-24,29,58-59,63-64H,5-18,22,25-28H2,1-2H3,(H2,48,49,50).

What are the key properties of 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone?

1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone has a molecular weight of 891.04 g/mol, XLogP of 2.70, 9 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-yl-6,8-dihydro-5H-pyrido[3,4-d]pyrimidin-7-yl]-2-[1-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]-4-hydroxypiperidine-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone is sourced from PubChem (CID 178031032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).