bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine)

C52H54F2N12O10S2 — CID 161088432

IUPACbis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine)
SMILESCOc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12.COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C22H23FN6OS.2C4H4O4/c2*1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16;2*5-3(6)1-2-4(7)8/h2*3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28);2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+
InChIKeyZVWVFAPVMQNHFY-LVEGOFJQSA-N
MW1109.21 g/mol
LogP8.78
Rot. Bonds14

About bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine)

bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine) (PubChem CID 161088432) has the molecular formula C52H54F2N12O10S2 and a molecular weight of 1109.21 g/mol. Its IUPAC name is bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine).

Molecular Properties

Compound Namebis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine)
PubChem CID161088432
Molecular FormulaC52H54F2N12O10S2
Molecular Weight1109.21 g/mol
Exact Mass1108.35
IUPAC Namebis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine)
SMILESCOc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12.COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O
InChIInChI=1S/2C22H23FN6OS.2C4H4O4/c2*1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16;2*5-3(6)1-2-4(7)8/h2*3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28);2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+
InChIKeyZVWVFAPVMQNHFY-LVEGOFJQSA-N
XLogP8.78
TPSA302.98 Ų
H-Bond Donors8
H-Bond Acceptors20
Rotatable Bonds14
Heavy Atoms78
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001109.21
LogP ≤ 58.78
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1020

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine)?
The IUPAC name of bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine) (CID 161088432) is bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine).
What is the SMILES notation for bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine)?
The canonical SMILES for bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine) is COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12.COc1cc(F)ccc1-c1c(C)sc2cnc(Nc3cnn(C4CCNCC4)c3)nc12.O=C(O)/C=C/C(=O)O.O=C(O)/C=C/C(=O)O.
What is the InChIKey of bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine)?
The InChIKey is ZVWVFAPVMQNHFY-LVEGOFJQSA-N. The full InChI is InChI=1S/2C22H23FN6OS.2C4H4O4/c2*1-13-20(17-4-3-14(23)9-18(17)30-2)21-19(31-13)11-25-22(28-21)27-15-10-26-29(12-15)16-5-7-24-8-6-16;2*5-3(6)1-2-4(7)8/h2*3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28);2*1-2H,(H,5,6)(H,7,8)/b;;2*2-1+.
What are the key properties of bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine)?
bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine) has a molecular weight of 1109.21 g/mol, XLogP of 8.78, 14 rotatable bonds, 8 hydrogen bond donors, and 20 hydrogen bond acceptors.
Where does this data come from?
All data for bis((E)-but-2-enedioic acid);bis(7-(4-fluoro-2-methoxyphenyl)-6-methyl-N-(1-piperidin-4-ylpyrazol-4-yl)thieno[3,2-d]pyrimidin-2-amine) is sourced from PubChem (CID 161088432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).