[1-[[2-(2-aminopyrimidin-5-yl)-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

C50H63N11O5S — CID 178030895

About [1-[[2-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-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 178030895) has the molecular formula C50H63N11O5S and a molecular weight of 930.19 g/mol. Its IUPAC name is [1-[[2-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-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: 178030895
• Molecular Formula: C50H63N11O5S
• Molecular Weight: 930.19 g/mol
• Exact Mass: 929.47
• IUPAC Name: [1-[[2-(2-aminopyrimidin-5-yl)-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)nc9)nc(N9CCOCC9)c8s7)CC6)CC5)CC4)cc3C2)c(O)cc1O
• InChI: InChI=1S/C50H63N11O5S/c1-32(2)40-25-41(44(63)26-43(40)62)49(65)61-29-35-4-3-33(23-36(35)30-61)5-10-56-13-8-38(9-14-56)58-15-17-60(18-16-58)48(64)34-6-11-57(12-7-34)31-39-24-42-45(67-39)47(59-19-21-66-22-20-59)55-46(54-42)37-27-52-50(51)53-28-37/h3-4,23-28,32,34,38,62-63H,5-22,29-31H2,1-2H3,(H2,51,52,53)
• InChIKey: KUVMYGOGXNNZRF-UHFFFAOYSA-N
• XLogP: 5.32
• TPSA: 180.85 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 15
• Rotatable Bonds: 11
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	930.19
LogP ≤ 5	5.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of [1-[[2-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-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 178030895) is [1-[[2-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-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)nc9)nc(N9CCOCC9)c8s7)CC6)CC5)CC4)cc3C2)c(O)cc1O.

What is the InChIKey of [1-[[2-(2-aminopyrimidin-5-yl)-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 KUVMYGOGXNNZRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H63N11O5S/c1-32(2)40-25-41(44(63)26-43(40)62)49(65)61-29-35-4-3-33(23-36(35)30-61)5-10-56-13-8-38(9-14-56)58-15-17-60(18-16-58)48(64)34-6-11-57(12-7-34)31-39-24-42-45(67-39)47(59-19-21-66-22-20-59)55-46(54-42)37-27-52-50(51)53-28-37/h3-4,23-28,32,34,38,62-63H,5-22,29-31H2,1-2H3,(H2,51,52,53).

What are the key properties of [1-[[2-(2-aminopyrimidin-5-yl)-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-(2-aminopyrimidin-5-yl)-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 930.19 g/mol, XLogP of 5.32, 11 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [1-[[2-(2-aminopyrimidin-5-yl)-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 178030895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).