[1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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

C46H52F3N9O5S — CID 178031403

About [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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 178031403) has the molecular formula C46H52F3N9O5S and a molecular weight of 900.04 g/mol. Its IUPAC name is [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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: 178031403
• Molecular Formula: C46H52F3N9O5S
• Molecular Weight: 900.04 g/mol
• Exact Mass: 899.38
• IUPAC Name: [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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)cc8C(F)(F)F)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C46H52F3N9O5S/c1-27(2)33-19-34(39(60)21-38(33)59)45(62)58-24-30-4-3-28(17-31(30)25-58)23-55-9-11-57(12-10-55)44(61)29-5-7-54(8-6-29)26-32-18-37-41(64-32)43(56-13-15-63-16-14-56)53-42(52-37)35-22-51-40(50)20-36(35)46(47,48)49/h3-4,17-22,27,29,59-60H,5-16,23-26H2,1-2H3,(H2,50,51)
• InChIKey: IADCYDFANVRNMJ-UHFFFAOYSA-N
• XLogP: 6.44
• TPSA: 164.72 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 9
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	900.04
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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 178031403) is [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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)cc8C(F)(F)F)nc(N8CCOCC8)c7s6)CC5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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 IADCYDFANVRNMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H52F3N9O5S/c1-27(2)33-19-34(39(60)21-38(33)59)45(62)58-24-30-4-3-28(17-31(30)25-58)23-55-9-11-57(12-10-55)44(61)29-5-7-54(8-6-29)26-32-18-37-41(64-32)43(56-13-15-63-16-14-56)53-42(52-37)35-22-51-40(50)20-36(35)46(47,48)49/h3-4,17-22,27,29,59-60H,5-16,23-26H2,1-2H3,(H2,50,51).

What are the key properties of [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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 900.04 g/mol, XLogP of 6.44, 9 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-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 178031403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).