[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone

C50H56FN11O5S — CID 178031063

About [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone

[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone (PubChem CID 178031063) has the molecular formula C50H56FN11O5S and a molecular weight of 942.13 g/mol. Its IUPAC name is [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone.

Molecular Properties

• Compound Name: [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone
• PubChem CID: 178031063
• Molecular Formula: C50H56FN11O5S
• Molecular Weight: 942.13 g/mol
• Exact Mass: 941.42
• IUPAC Name: [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(Cc5ccc(C(=O)N6CCN(Cc7cc8nc(-c9cnc(N)nc9)nc(N9CCOCC9)c8s7)CC6)cc5F)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C50H56FN11O5S/c1-31(2)39-22-40(44(64)23-43(39)63)49(66)62-28-34-4-3-32(19-36(34)29-62)26-57-7-9-58(10-8-57)27-35-6-5-33(20-41(35)51)48(65)61-13-11-59(12-14-61)30-38-21-42-45(68-38)47(60-15-17-67-18-16-60)56-46(55-42)37-24-53-50(52)54-25-37/h3-6,19-25,31,63-64H,7-18,26-30H2,1-2H3,(H2,52,53,54)
• InChIKey: VZVYHYHUAWXUEU-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 180.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	942.13
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone?

The IUPAC name of [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone (CID 178031063) is [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone.

What is the SMILES notation for [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone?

The canonical SMILES for [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(Cc5ccc(C(=O)N6CCN(Cc7cc8nc(-c9cnc(N)nc9)nc(N9CCOCC9)c8s7)CC6)cc5F)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone?

The InChIKey is VZVYHYHUAWXUEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H56FN11O5S/c1-31(2)39-22-40(44(64)23-43(39)63)49(66)62-28-34-4-3-32(19-36(34)29-62)26-57-7-9-58(10-8-57)27-35-6-5-33(20-41(35)51)48(65)61-13-11-59(12-14-61)30-38-21-42-45(68-38)47(60-15-17-67-18-16-60)56-46(55-42)37-24-53-50(52)54-25-37/h3-6,19-25,31,63-64H,7-18,26-30H2,1-2H3,(H2,52,53,54).

What are the key properties of [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone?

[4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone has a molecular weight of 942.13 g/mol, XLogP of 5.67, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[[2-(2-aminopyrimidin-5-yl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]-[4-[[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methyl]-3-fluorophenyl]methanone is sourced from PubChem (CID 178031063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).