4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate

C38H35ClN8O10S — CID 71681063

IUPAC4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCC#CCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C38H35ClN8O10S/c1-3-33(48)41-26-10-9-11-28(22-26)56-35-30(39)24-40-38(43-35)42-31-15-14-27(23-32(31)53-2)46-18-16-45(17-19-46)25-34(49)54-20-7-8-21-55-36-37(47(50)57-44-36)58(51,52)29-12-5-4-6-13-29/h3-6,9-15,22-24H,1,16-21,25H2,2H3,(H,41,48)(H,40,42,43)
InChIKeyPBRVAQVSLKUOCT-UHFFFAOYSA-N
MW831.26 g/mol
LogP4.00
Rot. Bonds15

About 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate

4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate (PubChem CID 71681063) has the molecular formula C38H35ClN8O10S and a molecular weight of 831.26 g/mol. Its IUPAC name is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate.

Molecular Properties

Compound Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate
PubChem CID71681063
Molecular FormulaC38H35ClN8O10S
Molecular Weight831.26 g/mol
Exact Mass830.19
IUPAC Name4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate
SMILESC=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCC#CCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1
InChIInChI=1S/C38H35ClN8O10S/c1-3-33(48)41-26-10-9-11-28(22-26)56-35-30(39)24-40-38(43-35)42-31-15-14-27(23-32(31)53-2)46-18-16-45(17-19-46)25-34(49)54-20-7-8-21-55-36-37(47(50)57-44-36)58(51,52)29-12-5-4-6-13-29/h3-6,9-15,22-24H,1,16-21,25H2,2H3,(H,41,48)(H,40,42,43)
InChIKeyPBRVAQVSLKUOCT-UHFFFAOYSA-N
XLogP4.00
TPSA214.49 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.26
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate?
The IUPAC name of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate (CID 71681063) is 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate.
What is the SMILES notation for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate?
The canonical SMILES for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate is C=CC(=O)Nc1cccc(Oc2nc(Nc3ccc(N4CCN(CC(=O)OCC#CCOc5no[n+]([O-])c5S(=O)(=O)c5ccccc5)CC4)cc3OC)ncc2Cl)c1.
What is the InChIKey of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate?
The InChIKey is PBRVAQVSLKUOCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H35ClN8O10S/c1-3-33(48)41-26-10-9-11-28(22-26)56-35-30(39)24-40-38(43-35)42-31-15-14-27(23-32(31)53-2)46-18-16-45(17-19-46)25-34(49)54-20-7-8-21-55-36-37(47(50)57-44-36)58(51,52)29-12-5-4-6-13-29/h3-6,9-15,22-24H,1,16-21,25H2,2H3,(H,41,48)(H,40,42,43).
What are the key properties of 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate?
4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate has a molecular weight of 831.26 g/mol, XLogP of 4.00, 15 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(benzenesulfonyl)-5-oxido-1,2,5-oxadiazol-5-ium-3-yl]oxy]but-2-ynyl 2-[4-[4-[[5-chloro-4-[3-(prop-2-enoylamino)phenoxy]pyrimidin-2-yl]amino]-3-methoxyphenyl]piperazin-1-yl]acetate is sourced from PubChem (CID 71681063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).