1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone

C25H31N5O3S — CID 11705703

IUPAC1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)CN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)C[C@@H]1C
InChIInChI=1S/C25H31N5O3S/c1-16-13-28(14-17(2)30(16)18(3)31)15-21-12-22-23(34-21)25(29-7-9-33-10-8-29)27-24(26-22)19-5-4-6-20(32)11-19/h4-6,11-12,16-17,32H,7-10,13-15H2,1-3H3/t16-,17+
InChIKeyIFWPBRNOPGLYPZ-CALCHBBNSA-N
MW481.62 g/mol
LogP3.34
Rot. Bonds4

About 1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone

1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone (PubChem CID 11705703) has the molecular formula C25H31N5O3S and a molecular weight of 481.62 g/mol. Its IUPAC name is 1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone.

Molecular Properties

Compound Name1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone
PubChem CID11705703
Molecular FormulaC25H31N5O3S
Molecular Weight481.62 g/mol
Exact Mass481.21
IUPAC Name1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone
SMILESCC(=O)N1[C@H](C)CN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)C[C@@H]1C
InChIInChI=1S/C25H31N5O3S/c1-16-13-28(14-17(2)30(16)18(3)31)15-21-12-22-23(34-21)25(29-7-9-33-10-8-29)27-24(26-22)19-5-4-6-20(32)11-19/h4-6,11-12,16-17,32H,7-10,13-15H2,1-3H3/t16-,17+
InChIKeyIFWPBRNOPGLYPZ-CALCHBBNSA-N
XLogP3.34
TPSA82.03 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.62
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone?
The IUPAC name of 1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone (CID 11705703) is 1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone.
What is the SMILES notation for 1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone?
The canonical SMILES for 1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone is CC(=O)N1[C@H](C)CN(Cc2cc3nc(-c4cccc(O)c4)nc(N4CCOCC4)c3s2)C[C@@H]1C.
What is the InChIKey of 1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone?
The InChIKey is IFWPBRNOPGLYPZ-CALCHBBNSA-N. The full InChI is InChI=1S/C25H31N5O3S/c1-16-13-28(14-17(2)30(16)18(3)31)15-21-12-22-23(34-21)25(29-7-9-33-10-8-29)27-24(26-22)19-5-4-6-20(32)11-19/h4-6,11-12,16-17,32H,7-10,13-15H2,1-3H3/t16-,17+.
What are the key properties of 1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone?
1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone has a molecular weight of 481.62 g/mol, XLogP of 3.34, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R,6S)-4-[[2-(3-hydroxyphenyl)-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl]methyl]-2,6-dimethylpiperazin-1-yl]ethanone is sourced from PubChem (CID 11705703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).