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

C50H60N12O7 — CID 178031105

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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone (PubChem CID 178031105) has the molecular formula C50H60N12O7 and a molecular weight of 941.11 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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone
• PubChem CID: 178031105
• Molecular Formula: C50H60N12O7
• Molecular Weight: 941.11 g/mol
• Exact Mass: 940.47
• 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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(n5cc(C(=O)N6CCC(O)(CC(=O)N7CCc8c(nc(-c9cnc(N)nc9)nc8N8CCOCC8)C7)CC6)cn5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C50H60N12O7/c1-31(2)39-20-40(43(64)21-42(39)63)48(67)61-27-33-4-3-32(19-34(33)28-61)26-57-10-5-37(6-11-57)62-29-36(25-54-62)47(66)59-13-8-50(68,9-14-59)22-44(65)60-12-7-38-41(30-60)55-45(35-23-52-49(51)53-24-35)56-46(38)58-15-17-69-18-16-58/h3-4,19-21,23-25,29,31,37,63-64,68H,5-18,22,26-28,30H2,1-2H3,(H2,51,52,53)
• InChIKey: VYCONYRHUHBGTQ-UHFFFAOYSA-N
• XLogP: 4.02
• TPSA: 232.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	941.11
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone (CID 178031105) 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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCC(n5cc(C(=O)N6CCC(O)(CC(=O)N7CCc8c(nc(-c9cnc(N)nc9)nc8N8CCOCC8)C7)CC6)cn5)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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone?

The InChIKey is VYCONYRHUHBGTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H60N12O7/c1-31(2)39-20-40(43(64)21-42(39)63)48(67)61-27-33-4-3-32(19-34(33)28-61)26-57-10-5-37(6-11-57)62-29-36(25-54-62)47(66)59-13-8-50(68,9-14-59)22-44(65)60-12-7-38-41(30-60)55-45(35-23-52-49(51)53-24-35)56-46(38)58-15-17-69-18-16-58/h3-4,19-21,23-25,29,31,37,63-64,68H,5-18,22,26-28,30H2,1-2H3,(H2,51,52,53).

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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone has a molecular weight of 941.11 g/mol, XLogP of 4.02, 10 rotatable bonds, 4 hydrogen bond donors, and 16 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-[1-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperidin-4-yl]pyrazole-4-carbonyl]-4-hydroxypiperidin-4-yl]ethanone is sourced from PubChem (CID 178031105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).