ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

C21H29ClN4O5S — CID 87268139

IUPACethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)CCCN(C(=O)OC(C)(C)C)c1cc2nc(Cl)nc(N3CCOCC3)c2s1
InChIInChI=1S/C21H29ClN4O5S/c1-5-30-16(27)7-6-8-26(20(28)31-21(2,3)4)15-13-14-17(32-15)18(24-19(22)23-14)25-9-11-29-12-10-25/h13H,5-12H2,1-4H3
InChIKeyGXQWWAIZDGXGKL-UHFFFAOYSA-N
MW485.01 g/mol
LogP4.27
Rot. Bonds7

About ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate

ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (PubChem CID 87268139) has the molecular formula C21H29ClN4O5S and a molecular weight of 485.01 g/mol. Its IUPAC name is ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.

Molecular Properties

Compound Nameethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
PubChem CID87268139
Molecular FormulaC21H29ClN4O5S
Molecular Weight485.01 g/mol
Exact Mass484.15
IUPAC Nameethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate
SMILESCCOC(=O)CCCN(C(=O)OC(C)(C)C)c1cc2nc(Cl)nc(N3CCOCC3)c2s1
InChIInChI=1S/C21H29ClN4O5S/c1-5-30-16(27)7-6-8-26(20(28)31-21(2,3)4)15-13-14-17(32-15)18(24-19(22)23-14)25-9-11-29-12-10-25/h13H,5-12H2,1-4H3
InChIKeyGXQWWAIZDGXGKL-UHFFFAOYSA-N
XLogP4.27
TPSA94.09 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.01
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The IUPAC name of ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate (CID 87268139) is ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate.
What is the SMILES notation for ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The canonical SMILES for ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is CCOC(=O)CCCN(C(=O)OC(C)(C)C)c1cc2nc(Cl)nc(N3CCOCC3)c2s1.
What is the InChIKey of ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
The InChIKey is GXQWWAIZDGXGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29ClN4O5S/c1-5-30-16(27)7-6-8-26(20(28)31-21(2,3)4)15-13-14-17(32-15)18(24-19(22)23-14)25-9-11-29-12-10-25/h13H,5-12H2,1-4H3.
What are the key properties of ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate?
ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate has a molecular weight of 485.01 g/mol, XLogP of 4.27, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-chloro-4-morpholin-4-ylthieno[3,2-d]pyrimidin-6-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino]butanoate is sourced from PubChem (CID 87268139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).