ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate

C25H31N5O4S — CID 11713017

IUPACethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C25H31N5O4S/c1-2-34-22(32)17-29-8-6-28(7-9-29)16-20-15-21-23(35-20)25(30-10-12-33-13-11-30)27-24(26-21)18-4-3-5-19(31)14-18/h3-5,14-15,31H,2,6-13,16-17H2,1H3
InChIKeyXWMWDZHYLLZZDY-UHFFFAOYSA-N
MW497.62 g/mol
LogP2.58
Rot. Bonds7

About ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate

ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate (PubChem CID 11713017) has the molecular formula C25H31N5O4S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate
PubChem CID11713017
Molecular FormulaC25H31N5O4S
Molecular Weight497.62 g/mol
Exact Mass497.21
IUPAC Nameethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate
SMILESCCOC(=O)CN1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C25H31N5O4S/c1-2-34-22(32)17-29-8-6-28(7-9-29)16-20-15-21-23(35-20)25(30-10-12-33-13-11-30)27-24(26-21)18-4-3-5-19(31)14-18/h3-5,14-15,31H,2,6-13,16-17H2,1H3
InChIKeyXWMWDZHYLLZZDY-UHFFFAOYSA-N
XLogP2.58
TPSA91.26 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.62
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate?
The IUPAC name of ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate (CID 11713017) is ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate?
The canonical SMILES for ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate is CCOC(=O)CN1CCN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate?
The InChIKey is XWMWDZHYLLZZDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N5O4S/c1-2-34-22(32)17-29-8-6-28(7-9-29)16-20-15-21-23(35-20)25(30-10-12-33-13-11-30)27-24(26-21)18-4-3-5-19(31)14-18/h3-5,14-15,31H,2,6-13,16-17H2,1H3.
What are the key properties of ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate?
ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate has a molecular weight of 497.62 g/mol, XLogP of 2.58, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]piperazin-1-yl]acetate is sourced from PubChem (CID 11713017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).