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

C45H51F3N10O5S — CID 178031045

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

[1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methanone (PubChem CID 178031045) has the molecular formula C45H51F3N10O5S and a molecular weight of 901.03 g/mol. Its IUPAC name is [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methanone.

Molecular Properties

• Compound Name: [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methanone
• PubChem CID: 178031045
• Molecular Formula: C45H51F3N10O5S
• Molecular Weight: 901.03 g/mol
• Exact Mass: 900.37
• IUPAC Name: [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)C5CCN(Cc6cc7nc(-c8cnc(N)nc8C(F)(F)F)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C45H51F3N10O5S/c1-26(2)32-19-33(37(60)20-36(32)59)43(62)58-23-29-4-3-27(17-30(29)24-58)22-55-9-11-57(12-10-55)42(61)28-5-7-54(8-6-28)25-31-18-35-38(64-31)41(56-13-15-63-16-14-56)53-40(51-35)34-21-50-44(49)52-39(34)45(46,47)48/h3-4,17-21,26,28,59-60H,5-16,22-25H2,1-2H3,(H2,49,50,52)
• InChIKey: HCLMVVPSBLRGOR-UHFFFAOYSA-N
• XLogP: 5.83
• TPSA: 177.61 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	901.03
LogP ≤ 5	5.83
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Frequently Asked Questions

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

The IUPAC name of [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methanone (CID 178031045) is [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methanone.

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

The canonical SMILES for [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CN4CCN(C(=O)C5CCN(Cc6cc7nc(-c8cnc(N)nc8C(F)(F)F)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O.

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

The InChIKey is HCLMVVPSBLRGOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H51F3N10O5S/c1-26(2)32-19-33(37(60)20-36(32)59)43(62)58-23-29-4-3-27(17-30(29)24-58)22-55-9-11-57(12-10-55)42(61)28-5-7-54(8-6-28)25-31-18-35-38(64-31)41(56-13-15-63-16-14-56)53-40(51-35)34-21-50-44(49)52-39(34)45(46,47)48/h3-4,17-21,26,28,59-60H,5-16,22-25H2,1-2H3,(H2,49,50,52).

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

[1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methanone has a molecular weight of 901.03 g/mol, XLogP of 5.83, 9 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]methyl]piperazin-1-yl]methanone is sourced from PubChem (CID 178031045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).