4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

C27H33N7O2S — CID 11692114

IUPAC4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N5CCOCC5)CC4)cc3n2)c2cn[nH]c2c1
InChIInChI=1S/C27H33N7O2S/c1-2-21(22-17-28-31-23(22)3-1)26-29-24-16-20(37-25(24)27(30-26)34-10-14-36-15-11-34)18-32-6-4-19(5-7-32)33-8-12-35-13-9-33/h1-3,16-17,19H,4-15,18H2,(H,28,31)
InChIKeyOYQLFVSYCGXFMF-UHFFFAOYSA-N
MW519.68 g/mol
LogP3.37
Rot. Bonds5

About 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine

4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 11692114) has the molecular formula C27H33N7O2S and a molecular weight of 519.68 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID11692114
Molecular FormulaC27H33N7O2S
Molecular Weight519.68 g/mol
Exact Mass519.24
IUPAC Name4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESc1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N5CCOCC5)CC4)cc3n2)c2cn[nH]c2c1
InChIInChI=1S/C27H33N7O2S/c1-2-21(22-17-28-31-23(22)3-1)26-29-24-16-20(37-25(24)27(30-26)34-10-14-36-15-11-34)18-32-6-4-19(5-7-32)33-8-12-35-13-9-33/h1-3,16-17,19H,4-15,18H2,(H,28,31)
InChIKeyOYQLFVSYCGXFMF-UHFFFAOYSA-N
XLogP3.37
TPSA82.64 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500519.68
LogP ≤ 53.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 11692114) is 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.
What is the SMILES notation for 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The canonical SMILES for 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is c1cc(-c2nc(N3CCOCC3)c3sc(CN4CCC(N5CCOCC5)CC4)cc3n2)c2cn[nH]c2c1.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is OYQLFVSYCGXFMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33N7O2S/c1-2-21(22-17-28-31-23(22)3-1)26-29-24-16-20(37-25(24)27(30-26)34-10-14-36-15-11-34)18-32-6-4-19(5-7-32)33-8-12-35-13-9-33/h1-3,16-17,19H,4-15,18H2,(H,28,31).
What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 519.68 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylpiperidin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 11692114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).