(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)

C48H50F2N12O6S2 — CID 134687611

IUPAC(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
InChIInChI=1S/2C22H23FN6OS.C4H4O4/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;5-3(6)1-2-4(7)8/h2*3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyBCHMKHOVSSCBHQ-WXXKFALUSA-N
MW993.14 g/mol
LogP9.07
Rot. Bonds12

About (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)

(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 134687611) has the molecular formula C48H50F2N12O6S2 and a molecular weight of 993.14 g/mol. Its IUPAC name is (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 Name(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 CID134687611
Molecular FormulaC48H50F2N12O6S2
Molecular Weight993.14 g/mol
Exact Mass992.34
IUPAC Name(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
InChIInChI=1S/2C22H23FN6OS.C4H4O4/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;5-3(6)1-2-4(7)8/h2*3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28);1-2H,(H,5,6)(H,7,8)/b;;2-1+
InChIKeyBCHMKHOVSSCBHQ-WXXKFALUSA-N
XLogP9.07
TPSA228.38 Ų
H-Bond Donors6
H-Bond Acceptors18
Rotatable Bonds12
Heavy Atoms70
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500993.14
LogP ≤ 59.07
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1018

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 (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 (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 134687611) is (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 (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 (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.
What is the InChIKey of (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 BCHMKHOVSSCBHQ-WXXKFALUSA-N. The full InChI is InChI=1S/2C22H23FN6OS.C4H4O4/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;5-3(6)1-2-4(7)8/h2*3-4,9-12,16,24H,5-8H2,1-2H3,(H,25,27,28);1-2H,(H,5,6)(H,7,8)/b;;2-1+.
What are the key properties of (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)?
(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 993.14 g/mol, XLogP of 9.07, 12 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for (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 134687611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).