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

C26H32N8O4S2 — CID 24992905

IUPAC4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESO=S(=O)(N1CCOCC1)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C26H32N8O4S2/c35-40(36,34-10-14-38-15-11-34)33-6-4-31(5-7-33)18-19-16-23-24(39-19)26(32-8-12-37-13-9-32)29-25(28-23)20-2-1-3-22-21(20)17-27-30-22/h1-3,16-17H,4-15,18H2,(H,27,30)
InChIKeyWBFYBYYGXLSLDN-UHFFFAOYSA-N
MW584.73 g/mol
LogP1.77
Rot. Bonds6

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

4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (PubChem CID 24992905) has the molecular formula C26H32N8O4S2 and a molecular weight of 584.73 g/mol. Its IUPAC name is 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine.

Molecular Properties

Compound Name4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
PubChem CID24992905
Molecular FormulaC26H32N8O4S2
Molecular Weight584.73 g/mol
Exact Mass584.20
IUPAC Name4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine
SMILESO=S(=O)(N1CCOCC1)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1
InChIInChI=1S/C26H32N8O4S2/c35-40(36,34-10-14-38-15-11-34)33-6-4-31(5-7-33)18-19-16-23-24(39-19)26(32-8-12-37-13-9-32)29-25(28-23)20-2-1-3-22-21(20)17-27-30-22/h1-3,16-17H,4-15,18H2,(H,27,30)
InChIKeyWBFYBYYGXLSLDN-UHFFFAOYSA-N
XLogP1.77
TPSA120.02 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.73
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperazin-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-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine (CID 24992905) is 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperazin-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-ylsulfonylpiperazin-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-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is O=S(=O)(N1CCOCC1)N1CCN(Cc2cc3nc(-c4cccc5[nH]ncc45)nc(N4CCOCC4)c3s2)CC1.
What is the InChIKey of 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
The InChIKey is WBFYBYYGXLSLDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N8O4S2/c35-40(36,34-10-14-38-15-11-34)33-6-4-31(5-7-33)18-19-16-23-24(39-19)26(32-8-12-37-13-9-32)29-25(28-23)20-2-1-3-22-21(20)17-27-30-22/h1-3,16-17H,4-15,18H2,(H,27,30).
What are the key properties of 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine?
4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine has a molecular weight of 584.73 g/mol, XLogP of 1.77, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(1H-indazol-4-yl)-6-[(4-morpholin-4-ylsulfonylpiperazin-1-yl)methyl]thieno[3,2-d]pyrimidin-4-yl]morpholine is sourced from PubChem (CID 24992905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).