ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

C25H32N4O4S — CID 42909544

IUPACethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCCCC3)nc(NC(C)C(O)c3ccc(O)cc3)c2c1C
InChIInChI=1S/C25H32N4O4S/c1-4-33-25(32)22-15(2)20-23(26-16(3)21(31)17-8-10-18(30)11-9-17)27-19(28-24(20)34-22)14-29-12-6-5-7-13-29/h8-11,16,21,30-31H,4-7,12-14H2,1-3H3,(H,26,27,28)
InChIKeyMFUXEDDIQLCWCX-UHFFFAOYSA-N
MW484.62 g/mol
LogP4.40
Rot. Bonds8

About ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate

ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (PubChem CID 42909544) has the molecular formula C25H32N4O4S and a molecular weight of 484.62 g/mol. Its IUPAC name is ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
PubChem CID42909544
Molecular FormulaC25H32N4O4S
Molecular Weight484.62 g/mol
Exact Mass484.21
IUPAC Nameethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate
SMILESCCOC(=O)c1sc2nc(CN3CCCCC3)nc(NC(C)C(O)c3ccc(O)cc3)c2c1C
InChIInChI=1S/C25H32N4O4S/c1-4-33-25(32)22-15(2)20-23(26-16(3)21(31)17-8-10-18(30)11-9-17)27-19(28-24(20)34-22)14-29-12-6-5-7-13-29/h8-11,16,21,30-31H,4-7,12-14H2,1-3H3,(H,26,27,28)
InChIKeyMFUXEDDIQLCWCX-UHFFFAOYSA-N
XLogP4.40
TPSA107.81 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.62
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The IUPAC name of ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate (CID 42909544) is ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate.
What is the SMILES notation for ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The canonical SMILES for ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is CCOC(=O)c1sc2nc(CN3CCCCC3)nc(NC(C)C(O)c3ccc(O)cc3)c2c1C.
What is the InChIKey of ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
The InChIKey is MFUXEDDIQLCWCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32N4O4S/c1-4-33-25(32)22-15(2)20-23(26-16(3)21(31)17-8-10-18(30)11-9-17)27-19(28-24(20)34-22)14-29-12-6-5-7-13-29/h8-11,16,21,30-31H,4-7,12-14H2,1-3H3,(H,26,27,28).
What are the key properties of ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate?
ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate has a molecular weight of 484.62 g/mol, XLogP of 4.40, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]-5-methyl-2-(piperidin-1-ylmethyl)thieno[2,3-d]pyrimidine-6-carboxylate is sourced from PubChem (CID 42909544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).