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

C52H63F3N10O5S — CID 178030892

About [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]piperazin-1-yl]methanone (PubChem CID 178030892) has the molecular formula C52H63F3N10O5S and a molecular weight of 997.20 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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]piperazin-1-yl]methanone
• PubChem CID: 178030892
• Molecular Formula: C52H63F3N10O5S
• Molecular Weight: 997.20 g/mol
• Exact Mass: 996.47
• 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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]piperazin-1-yl]methanone
• SMILES: CC(C)c1cc(C(=O)N2Cc3ccc(CCN4CCC(N5CCN(C(=O)C6CCN(Cc7cc8nc(-c9cnc(N)cc9C(F)(F)F)nc(N9CCOCC9)c8s7)CC6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C52H63F3N10O5S/c1-32(2)39-25-40(45(67)27-44(39)66)51(69)65-29-35-4-3-33(23-36(35)30-65)5-10-60-13-8-37(9-14-60)62-15-17-64(18-16-62)50(68)34-6-11-61(12-7-34)31-38-24-43-47(71-38)49(63-19-21-70-22-20-63)59-48(58-43)41-28-57-46(56)26-42(41)52(53,54)55/h3-4,23-28,32,34,37,66-67H,5-22,29-31H2,1-2H3,(H2,56,57)
• InChIKey: GROOIUBPAOFUQQ-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 167.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 11
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	997.20
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]piperazin-1-yl]methanone (CID 178030892) is [1-[[2-[6-amino-4-(trifluoromethyl)-3-pyridinyl]-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperidin-4-yl]-[4-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]piperazin-1-yl]methanone is CC(C)c1cc(C(=O)N2Cc3ccc(CCN4CCC(N5CCN(C(=O)C6CCN(Cc7cc8nc(-c9cnc(N)cc9C(F)(F)F)nc(N9CCOCC9)c8s7)CC6)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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]piperazin-1-yl]methanone?

The InChIKey is GROOIUBPAOFUQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H63F3N10O5S/c1-32(2)39-25-40(45(67)27-44(39)66)51(69)65-29-35-4-3-33(23-36(35)30-65)5-10-60-13-8-37(9-14-60)62-15-17-64(18-16-62)50(68)34-6-11-61(12-7-34)31-38-24-43-47(71-38)49(63-19-21-70-22-20-63)59-48(58-43)41-28-57-46(56)26-42(41)52(53,54)55/h3-4,23-28,32,34,37,66-67H,5-22,29-31H2,1-2H3,(H2,56,57).

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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]piperazin-1-yl]methanone has a molecular weight of 997.20 g/mol, XLogP of 6.94, 11 rotatable bonds, 3 hydrogen bond donors, and 14 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-[1-[2-[2-(2,4-dihydroxy-5-propan-2-ylbenzoyl)-1,3-dihydroisoindol-5-yl]ethyl]piperidin-4-yl]piperazin-1-yl]methanone is sourced from PubChem (CID 178030892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).