ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate

C26H40N4O5S — CID 122587894

IUPACethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)c1ccc(N(CC)C2CCS(O)(O)CC2)c(Nc2cnc(OCC)nc2)c1
InChIInChI=1S/C26H40N4O5S/c1-6-30(21-11-13-36(32,33)14-12-21)23-10-9-19(26(4,5)16-24(31)34-7-2)15-22(23)29-20-17-27-25(28-18-20)35-8-3/h9-10,15,17-18,21,29,32-33H,6-8,11-14,16H2,1-5H3
InChIKeyJTFDPZQXFDDMFS-UHFFFAOYSA-N
MW520.70 g/mol
LogP5.59
Rot. Bonds11

About ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate

ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate (PubChem CID 122587894) has the molecular formula C26H40N4O5S and a molecular weight of 520.70 g/mol. Its IUPAC name is ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate
PubChem CID122587894
Molecular FormulaC26H40N4O5S
Molecular Weight520.70 g/mol
Exact Mass520.27
IUPAC Nameethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate
SMILESCCOC(=O)CC(C)(C)c1ccc(N(CC)C2CCS(O)(O)CC2)c(Nc2cnc(OCC)nc2)c1
InChIInChI=1S/C26H40N4O5S/c1-6-30(21-11-13-36(32,33)14-12-21)23-10-9-19(26(4,5)16-24(31)34-7-2)15-22(23)29-20-17-27-25(28-18-20)35-8-3/h9-10,15,17-18,21,29,32-33H,6-8,11-14,16H2,1-5H3
InChIKeyJTFDPZQXFDDMFS-UHFFFAOYSA-N
XLogP5.59
TPSA117.04 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.70
LogP ≤ 55.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate?
The IUPAC name of ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate (CID 122587894) is ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate.
What is the SMILES notation for ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate?
The canonical SMILES for ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate is CCOC(=O)CC(C)(C)c1ccc(N(CC)C2CCS(O)(O)CC2)c(Nc2cnc(OCC)nc2)c1.
What is the InChIKey of ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate?
The InChIKey is JTFDPZQXFDDMFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H40N4O5S/c1-6-30(21-11-13-36(32,33)14-12-21)23-10-9-19(26(4,5)16-24(31)34-7-2)15-22(23)29-20-17-27-25(28-18-20)35-8-3/h9-10,15,17-18,21,29,32-33H,6-8,11-14,16H2,1-5H3.
What are the key properties of ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate?
ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate has a molecular weight of 520.70 g/mol, XLogP of 5.59, 11 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1,1-dihydroxythian-4-yl)-ethylamino]-3-[(2-ethoxypyrimidin-5-yl)amino]phenyl]-3-methylbutanoate is sourced from PubChem (CID 122587894), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).