4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

C26H29N5O2S — CID 58441449

IUPAC4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCCC12CCC(c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)(CC1)OC2
InChIInChI=1S/C26H29N5O2S/c1-2-25-6-8-26(9-7-25,33-16-25)21-14-20-22(34-21)24(31-10-12-32-13-11-31)29-23(28-20)17-4-3-5-19-18(17)15-27-30-19/h3-5,14-15H,2,6-13,16H2,1H3,(H,27,30)
InChIKeyHNQKIWPYHATOJW-UHFFFAOYSA-N
MW475.62 g/mol
LogP5.27
Rot. Bonds4

About 4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 58441449) has the molecular formula C26H29N5O2S and a molecular weight of 475.62 g/mol. Its IUPAC name is 4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID58441449
Molecular FormulaC26H29N5O2S
Molecular Weight475.62 g/mol
Exact Mass475.20
IUPAC Name4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESCCC12CCC(c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)(CC1)OC2
InChIInChI=1S/C26H29N5O2S/c1-2-25-6-8-26(9-7-25,33-16-25)21-14-20-22(34-21)24(31-10-12-32-13-11-31)29-23(28-20)17-4-3-5-19-18(17)15-27-30-19/h3-5,14-15H,2,6-13,16H2,1H3,(H,27,30)
InChIKeyHNQKIWPYHATOJW-UHFFFAOYSA-N
XLogP5.27
TPSA76.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.62
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 58441449) is 4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is CCC12CCC(c3cc4nc(-c5cccc6[nH]ncc56)nc(N5CCOCC5)c4s3)(CC1)OC2.
What is the InChIKey of 4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is HNQKIWPYHATOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O2S/c1-2-25-6-8-26(9-7-25,33-16-25)21-14-20-22(34-21)24(31-10-12-32-13-11-31)29-23(28-20)17-4-3-5-19-18(17)15-27-30-19/h3-5,14-15H,2,6-13,16H2,1H3,(H,27,30).
What are the key properties of 4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 475.62 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-ethyl-2-oxabicyclo[2.2.2]octan-1-yl)-2-(1H-indazol-4-yl)thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 58441449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).