2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine

C50H58N12O7S2 — CID 158494480

About 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine

2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine (PubChem CID 158494480) has the molecular formula C50H58N12O7S2 and a molecular weight of 1003.22 g/mol. Its IUPAC name is 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine.

Molecular Properties

• Compound Name: 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine
• PubChem CID: 158494480
• Molecular Formula: C50H58N12O7S2
• Molecular Weight: 1003.22 g/mol
• Exact Mass: 1002.40
• IUPAC Name: 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine
• SMILES: C1=NCc2cccc(-c3nc(N4CCOCC4)nc4c(CN5CCNCC5)csc34)c21.O=C(CO)N1CCN(Cc2csc3c(-c4cccc5c4C=NC5)nc(N4CCOCC4)nc23)CC1.O=C(O)CO
• InChI: InChI=1S/C25H28N6O3S.C23H26N6OS.C2H4O3/c32-15-21(33)30-6-4-29(5-7-30)14-18-16-35-24-22(18)27-25(31-8-10-34-11-9-31)28-23(24)19-3-1-2-17-12-26-13-20(17)19;1-2-16-12-25-13-19(16)18(3-1)21-22-20(26-23(27-21)29-8-10-30-11-9-29)17(15-31-22)14-28-6-4-24-5-7-28;3-1-2(4)5/h1-3,13,16,32H,4-12,14-15H2;1-3,13,15,24H,4-12,14H2;3H,1H2,(H,4,5)
• InChIKey: HJCKUKDUJAXSFM-UHFFFAOYSA-N
• XLogP: 3.36
• TPSA: 217.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 19
• Rotatable Bonds: 10
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1003.22
LogP ≤ 5	3.36
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	19

Frequently Asked Questions

What is the IUPAC name of 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine?

The IUPAC name of 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine (CID 158494480) is 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine.

What is the SMILES notation for 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine?

The canonical SMILES for 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine is C1=NCc2cccc(-c3nc(N4CCOCC4)nc4c(CN5CCNCC5)csc34)c21.O=C(CO)N1CCN(Cc2csc3c(-c4cccc5c4C=NC5)nc(N4CCOCC4)nc23)CC1.O=C(O)CO.

What is the InChIKey of 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine?

The InChIKey is HJCKUKDUJAXSFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N6O3S.C23H26N6OS.C2H4O3/c32-15-21(33)30-6-4-29(5-7-30)14-18-16-35-24-22(18)27-25(31-8-10-34-11-9-31)28-23(24)19-3-1-2-17-12-26-13-20(17)19;1-2-16-12-25-13-19(16)18(3-1)21-22-20(26-23(27-21)29-8-10-30-11-9-29)17(15-31-22)14-28-6-4-24-5-7-28;3-1-2(4)5/h1-3,13,16,32H,4-12,14-15H2;1-3,13,15,24H,4-12,14H2;3H,1H2,(H,4,5).

What are the key properties of 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine?

2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine has a molecular weight of 1003.22 g/mol, XLogP of 3.36, 10 rotatable bonds, 4 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-hydroxyacetic acid;2-hydroxy-1-[4-[[4-(1H-isoindol-4-yl)-2-morpholin-4-ylthieno[3,2-d]pyrimidin-7-yl]methyl]piperazin-1-yl]ethanone;4-[4-(1H-isoindol-4-yl)-7-(piperazin-1-ylmethyl)thieno[3,2-d]pyrimidin-2-yl]morpholine is sourced from PubChem (CID 158494480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).